N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide

C26H25N5O3S — CID 58128997

IUPACN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3[C@H]4CNC[C@@H]34)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C26H25N5O3S/c27-12-18-5-9-22(10-6-18)35(33,34)31(17-20-2-1-11-28-13-20)16-19-3-7-21(8-4-19)26(32)30-25-23-14-29-15-24(23)25/h1-11,13,23-25,29H,14-17H2,(H,30,32)/t23-,24+,25?
InChIKeyYZGXVTNDUAFZID-XMGLRAKGSA-N
MW487.59 g/mol
LogP2.29
Rot. Bonds8

About N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide

N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide (PubChem CID 58128997) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
PubChem CID58128997
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC NameN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3[C@H]4CNC[C@@H]34)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C26H25N5O3S/c27-12-18-5-9-22(10-6-18)35(33,34)31(17-20-2-1-11-28-13-20)16-19-3-7-21(8-4-19)26(32)30-25-23-14-29-15-24(23)25/h1-11,13,23-25,29H,14-17H2,(H,30,32)/t23-,24+,25?
InChIKeyYZGXVTNDUAFZID-XMGLRAKGSA-N
XLogP2.29
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide
CID 58128877
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133
4-[[[4-(2H-azirin-3-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 143874410
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43397555
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide
CID 143874417
4-cyano-N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-pyridin-3-ylcyclopentyl]benzamide
CID 75536066
4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
CID 42936240
4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 46891424
N-hydroxy-4-[[pyridin-3-ylmethyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]benzamide
CID 155144635
4-(dimethylsulfamoyl)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]benzamide
CID 55708038

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide?
The IUPAC name of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide (CID 58128997) is N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide.
What is the SMILES notation for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide?
The canonical SMILES for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide is N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3[C@H]4CNC[C@@H]34)cc2)Cc2cccnc2)cc1.
What is the InChIKey of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide?
The InChIKey is YZGXVTNDUAFZID-XMGLRAKGSA-N. The full InChI is InChI=1S/C26H25N5O3S/c27-12-18-5-9-22(10-6-18)35(33,34)31(17-20-2-1-11-28-13-20)16-19-3-7-21(8-4-19)26(32)30-25-23-14-29-15-24(23)25/h1-11,13,23-25,29H,14-17H2,(H,30,32)/t23-,24+,25?.
What are the key properties of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide?
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide has a molecular weight of 487.59 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide is sourced from PubChem (CID 58128997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).