(3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide

C25H32N4O7S — CID 135092776

IUPAC(3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1
InChIInChI=1S/C25H32N4O7S/c1-4-28(5-2)37(32,33)29-14-20-23(15-29)36-19-9-6-17(7-10-19)13-26-24(30)16-35-22-12-18(25(31)27-20)8-11-21(22)34-3/h6-12,20,23H,4-5,13-16H2,1-3H3,(H,26,30)(H,27,31)/t20-,23-/m0/s1
InChIKeyWFMTUAXTVAWFIQ-REWPJTCUSA-N
MW532.62 g/mol
LogP1.15
Rot. Bonds5

About (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide

(3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide (PubChem CID 135092776) has the molecular formula C25H32N4O7S and a molecular weight of 532.62 g/mol. Its IUPAC name is (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide.

Molecular Properties

Compound Name(3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide
PubChem CID135092776
Molecular FormulaC25H32N4O7S
Molecular Weight532.62 g/mol
Exact Mass532.20
IUPAC Name(3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1
InChIInChI=1S/C25H32N4O7S/c1-4-28(5-2)37(32,33)29-14-20-23(15-29)36-19-9-6-17(7-10-19)13-26-24(30)16-35-22-12-18(25(31)27-20)8-11-21(22)34-3/h6-12,20,23H,4-5,13-16H2,1-3H3,(H,26,30)(H,27,31)/t20-,23-/m0/s1
InChIKeyWFMTUAXTVAWFIQ-REWPJTCUSA-N
XLogP1.15
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide with MolForge

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Related Compounds

(3S,7S)-5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135109737
(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3S,7S)-5-(cyclopropanecarbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135120296
(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164698539
(3S,7S)-5-[(1-ethylimidazol-2-yl)methyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135109314
(3R,8S)-6-(6-aminopyrimidin-4-yl)-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163310737
(3S,7S)-5-(1-ethyl-2-oxopyridine-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135113660
(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride
CID 154918368
(3S,7S)-5-(2-ethoxypyridine-3-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163308799
(3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135111674
(3S,7S)-13-methoxy-5-(5-methyl-1,3-oxazole-4-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 163317799
(3S,7S)-5-(4-hydroxy-1-methylpiperidine-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095133

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide?
The IUPAC name of (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide (CID 135092776) is (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide.
What is the SMILES notation for (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide?
The canonical SMILES for (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide is CCN(CC)S(=O)(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1.
What is the InChIKey of (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide?
The InChIKey is WFMTUAXTVAWFIQ-REWPJTCUSA-N. The full InChI is InChI=1S/C25H32N4O7S/c1-4-28(5-2)37(32,33)29-14-20-23(15-29)36-19-9-6-17(7-10-19)13-26-24(30)16-35-22-12-18(25(31)27-20)8-11-21(22)34-3/h6-12,20,23H,4-5,13-16H2,1-3H3,(H,26,30)(H,27,31)/t20-,23-/m0/s1.
What are the key properties of (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide?
(3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide has a molecular weight of 532.62 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-N,N-diethyl-13-methoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-5-sulfonamide is sourced from PubChem (CID 135092776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).