N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide

C27H33N3O4S — CID 7001749

IUPACN-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C27H33N3O4S/c1-19-9-11-22(12-10-19)35(33,34)29-25(16-20-17-28-24-8-3-2-7-23(20)24)26(31)30-15-14-27(32)13-5-4-6-21(27)18-30/h2-3,7-12,17,21,25,28-29,32H,4-6,13-16,18H2,1H3/t21-,25+,27+/m0/s1
InChIKeyCGWPFJIZOFQJOI-MAFNXUKGSA-N
MW495.65 g/mol
LogP3.52
Rot. Bonds6

About N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide

N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 7001749) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID7001749
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C27H33N3O4S/c1-19-9-11-22(12-10-19)35(33,34)29-25(16-20-17-28-24-8-3-2-7-23(20)24)26(31)30-15-14-27(32)13-5-4-6-21(27)18-30/h2-3,7-12,17,21,25,28-29,32H,4-6,13-16,18H2,1H3/t21-,25+,27+/m0/s1
InChIKeyCGWPFJIZOFQJOI-MAFNXUKGSA-N
XLogP3.52
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

tert-butyl N-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 171139019
4-chloro-N-[(2S)-3-(1H-indol-3-yl)-1-[(2S)-2-methylmorpholin-4-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 42003293
4-chloro-N-[3-(1H-indol-3-yl)-1-(2-methylmorpholin-4-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 42889070
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one
CID 70324792
N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 41010727
(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
CID 137435225
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (CID 7001749) is N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)cc1.
What is the InChIKey of N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is CGWPFJIZOFQJOI-MAFNXUKGSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-19-9-11-22(12-10-19)35(33,34)29-25(16-20-17-28-24-8-3-2-7-23(20)24)26(31)30-15-14-27(32)13-5-4-6-21(27)18-30/h2-3,7-12,17,21,25,28-29,32H,4-6,13-16,18H2,1H3/t21-,25+,27+/m0/s1.
What are the key properties of N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 7001749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).