N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide

C32H31N3O3S — CID 2445965

IUPACN-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H]2CN[C@@](C)(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C32H31N3O3S/c1-21-8-18-26(19-9-21)39(36,37)35-24-14-12-23(13-15-24)32(2)31-30(27-6-4-5-7-29(27)34-31)28(20-33-32)22-10-16-25(38-3)17-11-22/h4-19,28,33-35H,20H2,1-3H3/t28-,32-/m0/s1
InChIKeyIALDDJYIZAGUBA-IUDBTDONSA-N
MW537.69 g/mol
LogP6.28
Rot. Bonds6

About N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide

N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 2445965) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID2445965
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC NameN-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H]2CN[C@@](C)(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C32H31N3O3S/c1-21-8-18-26(19-9-21)39(36,37)35-24-14-12-23(13-15-24)32(2)31-30(27-6-4-5-7-29(27)34-31)28(20-33-32)22-10-16-25(38-3)17-11-22/h4-19,28,33-35H,20H2,1-3H3/t28-,32-/m0/s1
InChIKeyIALDDJYIZAGUBA-IUDBTDONSA-N
XLogP6.28
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methoxy-N-phenylbenzenesulfonamide
CID 835273
2-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]quinoline-4-carboxamide
CID 3672707
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzenesulfonamide
CID 112980023
N-(4-anilinophenyl)-4-methoxybenzenesulfonamide
CID 1011074
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
4-methoxy-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155568389
1-(4-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 118386826
N-[3-(4-methoxyphenyl)-4-methylquinolin-2-yl]-4-methylbenzenesulfonamide
CID 101455939
N-[2-(4-methoxyanilino)cyclohexyl]-4-methylbenzenesulfonamide
CID 23604885
N-[(2R)-2-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrazin-5-yl]-4-methylbenzenesulfonamide
CID 132533990
N-[3-methoxy-5-methyl-4-(2-methyl-1H-indol-3-yl)phenyl]-4-methylbenzenesulfonamide
CID 155908097
4-methyl-N-[4-(oxetan-3-yloxy)phenyl]benzenesulfonamide
CID 169372477

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide (CID 2445965) is N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide is COc1ccc([C@@H]2CN[C@@](C)(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c3[nH]c4ccccc4c32)cc1.
What is the InChIKey of N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is IALDDJYIZAGUBA-IUDBTDONSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-21-8-18-26(19-9-21)39(36,37)35-24-14-12-23(13-15-24)32(2)31-30(27-6-4-5-7-29(27)34-31)28(20-33-32)22-10-16-25(38-3)17-11-22/h4-19,28,33-35H,20H2,1-3H3/t28-,32-/m0/s1.
What are the key properties of N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 537.69 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,4S)-4-(4-methoxyphenyl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2445965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).