5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide

C68H80N4O8S6 — CID 101438778

IUPAC5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCOc3c4cc(C(C)(C)C)cc3Sc3cc(C(C)(C)C)cc(c3O)Sc3cc(C(C)(C)C)cc(c3OCCNS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cc(C(C)(C)C)cc(c3O)S4)cccc12
InChIInChI=1S/C68H80N4O8S6/c1-65(2,3)41-33-51-61(73)52(34-41)82-56-38-44(68(10,11)12)40-58(64(56)80-32-30-70-86(77,78)60-28-20-22-46-48(60)24-18-26-50(46)72(15)16)84-54-36-42(66(4,5)6)35-53(62(54)74)83-57-39-43(67(7,8)9)37-55(81-51)63(57)79-31-29-69-85(75,76)59-27-19-21-45-47(59)23-17-25-49(45)71(13)14/h17-28,33-40,69-70,73-74H,29-32H2,1-16H3
InChIKeyRCQNMWVNIRDPMJ-UHFFFAOYSA-N
MW1273.81 g/mol
LogP16.36
Rot. Bonds14

About 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide (PubChem CID 101438778) has the molecular formula C68H80N4O8S6 and a molecular weight of 1273.81 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide
PubChem CID101438778
Molecular FormulaC68H80N4O8S6
Molecular Weight1273.81 g/mol
Exact Mass1272.43
IUPAC Name5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCOc3c4cc(C(C)(C)C)cc3Sc3cc(C(C)(C)C)cc(c3O)Sc3cc(C(C)(C)C)cc(c3OCCNS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cc(C(C)(C)C)cc(c3O)S4)cccc12
InChIInChI=1S/C68H80N4O8S6/c1-65(2,3)41-33-51-61(73)52(34-41)82-56-38-44(68(10,11)12)40-58(64(56)80-32-30-70-86(77,78)60-28-20-22-46-48(60)24-18-26-50(46)72(15)16)84-54-36-42(66(4,5)6)35-53(62(54)74)83-57-39-43(67(7,8)9)37-55(81-51)63(57)79-31-29-69-85(75,76)59-27-19-21-45-47(59)23-17-25-49(45)71(13)14/h17-28,33-40,69-70,73-74H,29-32H2,1-16H3
InChIKeyRCQNMWVNIRDPMJ-UHFFFAOYSA-N
XLogP16.36
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.81
LogP ≤ 516.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide with MolForge

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Related Compounds

[11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 101059936
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate
CID 137395408
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 155460184
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
CID 170856982
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720
tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
CID 67601202

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide (CID 101438778) is 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCOc3c4cc(C(C)(C)C)cc3Sc3cc(C(C)(C)C)cc(c3O)Sc3cc(C(C)(C)C)cc(c3OCCNS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cc(C(C)(C)C)cc(c3O)S4)cccc12.
What is the InChIKey of 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide?
The InChIKey is RCQNMWVNIRDPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80N4O8S6/c1-65(2,3)41-33-51-61(73)52(34-41)82-56-38-44(68(10,11)12)40-58(64(56)80-32-30-70-86(77,78)60-28-20-22-46-48(60)24-18-26-50(46)72(15)16)84-54-36-42(66(4,5)6)35-53(62(54)74)83-57-39-43(67(7,8)9)37-55(81-51)63(57)79-31-29-69-85(75,76)59-27-19-21-45-47(59)23-17-25-49(45)71(13)14/h17-28,33-40,69-70,73-74H,29-32H2,1-16H3.
What are the key properties of 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide has a molecular weight of 1273.81 g/mol, XLogP of 16.36, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 101438778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).