N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide

C33H41N3O3S — CID 5275839

IUPACN-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide
SMILESCN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)Cc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O3S/c1-33(29-14-8-4-9-15-29,26-34(2)40(38,39)30-16-10-5-11-17-30)20-23-35-21-19-31-28(25-35)18-22-36(31)32(37)24-27-12-6-3-7-13-27/h3-17,28,31H,18-26H2,1-2H3/t28?,31?,33-/m1/s1
InChIKeyZPOGAAHIGIWSTJ-OKJCBAKCSA-N
MW559.78 g/mol
LogP4.82
Rot. Bonds10

About N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide

N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide (PubChem CID 5275839) has the molecular formula C33H41N3O3S and a molecular weight of 559.78 g/mol. Its IUPAC name is N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide
PubChem CID5275839
Molecular FormulaC33H41N3O3S
Molecular Weight559.78 g/mol
Exact Mass559.29
IUPAC NameN-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide
SMILESCN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)Cc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O3S/c1-33(29-14-8-4-9-15-29,26-34(2)40(38,39)30-16-10-5-11-17-30)20-23-35-21-19-31-28(25-35)18-22-36(31)32(37)24-27-12-6-3-7-13-27/h3-17,28,31H,18-26H2,1-2H3/t28?,31?,33-/m1/s1
InChIKeyZPOGAAHIGIWSTJ-OKJCBAKCSA-N
XLogP4.82
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.78
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide (CID 5275839) is N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide is CN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)Cc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide?
The InChIKey is ZPOGAAHIGIWSTJ-OKJCBAKCSA-N. The full InChI is InChI=1S/C33H41N3O3S/c1-33(29-14-8-4-9-15-29,26-34(2)40(38,39)30-16-10-5-11-17-30)20-23-35-21-19-31-28(25-35)18-22-36(31)32(37)24-27-12-6-3-7-13-27/h3-17,28,31H,18-26H2,1-2H3/t28?,31?,33-/m1/s1.
What are the key properties of N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide?
N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide has a molecular weight of 559.78 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 5275839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).