4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide

C51H62INO4S — CID 53230665

IUPAC4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2I)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1
InChIInChI=1S/C51H62INO4S/c1-30-14-16-43(17-15-30)58(56,57)53-45-33-20-37-28-41(50(8,9)10)26-35(46(37)54)18-31-22-39(48(2,3)4)23-32(44(31)52)19-36-27-42(51(11,12)13)29-38(47(36)55)21-34(45)25-40(24-33)49(5,6)7/h14-17,22-29,53-55H,18-21H2,1-13H3
InChIKeyKBZXWXSXDPSNRN-UHFFFAOYSA-N
MW912.03 g/mol
LogP12.68
Rot. Bonds3

About 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide

4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide (PubChem CID 53230665) has the molecular formula C51H62INO4S and a molecular weight of 912.03 g/mol. Its IUPAC name is 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide
PubChem CID53230665
Molecular FormulaC51H62INO4S
Molecular Weight912.03 g/mol
Exact Mass911.34
IUPAC Name4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2I)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1
InChIInChI=1S/C51H62INO4S/c1-30-14-16-43(17-15-30)58(56,57)53-45-33-20-37-28-41(50(8,9)10)26-35(46(37)54)18-31-22-39(48(2,3)4)23-32(44(31)52)19-36-27-42(51(11,12)13)29-38(47(36)55)21-34(45)25-40(24-33)49(5,6)7/h14-17,22-29,53-55H,18-21H2,1-13H3
InChIKeyKBZXWXSXDPSNRN-UHFFFAOYSA-N
XLogP12.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.03
LogP ≤ 512.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-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]benzenesulfonamide
CID 53230666
hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-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]benzenesulfonamide
CID 139091825
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 800852
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-[4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]butoxy]-25-pentacyclo[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-dodecaenyl]oxy]butyl]propanamide
CID 10986095
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[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-dodecaene-2,8-dione
CID 11250957
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
5,23-dibromo-11,17,29,35-tetratert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27,29,31(38),33(37),34-octadecaene-37,38,39,40,41,42-hexol
CID 10653594
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrahydroxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene-31-diazonium
CID 10581723
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide (CID 53230665) is 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2I)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1.
What is the InChIKey of 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide?
The InChIKey is KBZXWXSXDPSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62INO4S/c1-30-14-16-43(17-15-30)58(56,57)53-45-33-20-37-28-41(50(8,9)10)26-35(46(37)54)18-31-22-39(48(2,3)4)23-32(44(31)52)19-36-27-42(51(11,12)13)29-38(47(36)55)21-34(45)25-40(24-33)49(5,6)7/h14-17,22-29,53-55H,18-21H2,1-13H3.
What are the key properties of 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide?
4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide has a molecular weight of 912.03 g/mol, XLogP of 12.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide is sourced from PubChem (CID 53230665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).