N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide

C25H35N3O2S — CID 6320583

IUPACN-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
SMILESCN(CC(C)(CCN1CCC2NCCC2C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H35N3O2S/c1-25(22-9-5-3-6-10-22,15-18-28-17-14-24-21(19-28)13-16-26-24)20-27(2)31(29,30)23-11-7-4-8-12-23/h3-12,21,24,26H,13-20H2,1-2H3
InChIKeyBGPCWZSXSNZJJJ-UHFFFAOYSA-N
MW441.64 g/mol
LogP3.34
Rot. Bonds8

About N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide

N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide (PubChem CID 6320583) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
PubChem CID6320583
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC NameN-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
SMILESCN(CC(C)(CCN1CCC2NCCC2C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H35N3O2S/c1-25(22-9-5-3-6-10-22,15-18-28-17-14-24-21(19-28)13-16-26-24)20-27(2)31(29,30)23-11-7-4-8-12-23/h3-12,21,24,26H,13-20H2,1-2H3
InChIKeyBGPCWZSXSNZJJJ-UHFFFAOYSA-N
XLogP3.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 5275836
tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate
CID 158513943
tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 90323145
(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
CID 90322569
3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid
CID 57371988
benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate
CID 70153397
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894066
N-[(2S)-3-methoxy-2-methyl-2-phenylpropyl]-N-methylbenzenesulfonamide
CID 90322547
2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11175949
N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60762861
(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 11842673
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
CID 3006654

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide (CID 6320583) is N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide is CN(CC(C)(CCN1CCC2NCCC2C1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide?
The InChIKey is BGPCWZSXSNZJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-25(22-9-5-3-6-10-22,15-18-28-17-14-24-21(19-28)13-16-26-24)20-27(2)31(29,30)23-11-7-4-8-12-23/h3-12,21,24,26H,13-20H2,1-2H3.
What are the key properties of N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide?
N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide has a molecular weight of 441.64 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 6320583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).