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

C25H35N3O2S — CID 5275836

IUPACN-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@](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/t21?,24?,25-/m1/s1
InChIKeyBGPCWZSXSNZJJJ-ZZVXHFGESA-N
MW441.64 g/mol
LogP3.34
Rot. Bonds8

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

N-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide (PubChem CID 5275836) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-[(2S)-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-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
PubChem CID5275836
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC NameN-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@](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/t21?,24?,25-/m1/s1
InChIKeyBGPCWZSXSNZJJJ-ZZVXHFGESA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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-[(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) is N-[(2S)-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-[(2S)-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-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide is CN(C[C@@](C)(CCN1CCC2NCCC2C1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-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-ZZVXHFGESA-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/t21?,24?,25-/m1/s1.
What are the key properties of N-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide?
N-[(2S)-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-[(2S)-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 5275836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).