N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide

C33H45N3O9S3 — CID 44502745

IUPACN-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C33H45N3O9S3/c1-23-20-36(24(2)22-37)33(38)29-19-26(34-47(39,40)32-10-8-18-46-32)11-16-30(29)45-25(3)9-6-7-17-44-31(23)21-35(4)48(41,42)28-14-12-27(43-5)13-15-28/h8,10-16,18-19,23-25,31,34,37H,6-7,9,17,20-22H2,1-5H3/t23-,24+,25+,31-/m0/s1
InChIKeyTWGPRTJZJFSGSY-UMDYSXRGSA-N
MW723.94 g/mol
LogP4.67
Rot. Bonds10

About N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide

N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide (PubChem CID 44502745) has the molecular formula C33H45N3O9S3 and a molecular weight of 723.94 g/mol. Its IUPAC name is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
PubChem CID44502745
Molecular FormulaC33H45N3O9S3
Molecular Weight723.94 g/mol
Exact Mass723.23
IUPAC NameN-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C33H45N3O9S3/c1-23-20-36(24(2)22-37)33(38)29-19-26(34-47(39,40)32-10-8-18-46-32)11-16-30(29)45-25(3)9-6-7-17-44-31(23)21-35(4)48(41,42)28-14-12-27(43-5)13-15-28/h8,10-16,18-19,23-25,31,34,37H,6-7,9,17,20-22H2,1-5H3/t23-,24+,25+,31-/m0/s1
InChIKeyTWGPRTJZJFSGSY-UMDYSXRGSA-N
XLogP4.67
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide (CID 44502745) is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1.
What is the InChIKey of N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide?
The InChIKey is TWGPRTJZJFSGSY-UMDYSXRGSA-N. The full InChI is InChI=1S/C33H45N3O9S3/c1-23-20-36(24(2)22-37)33(38)29-19-26(34-47(39,40)32-10-8-18-46-32)11-16-30(29)45-25(3)9-6-7-17-44-31(23)21-35(4)48(41,42)28-14-12-27(43-5)13-15-28/h8,10-16,18-19,23-25,31,34,37H,6-7,9,17,20-22H2,1-5H3/t23-,24+,25+,31-/m0/s1.
What are the key properties of N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide?
N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide has a molecular weight of 723.94 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 44502745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).