N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide

C26H26ClN3O3S — CID 58128877

IUPACN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide
SMILESO=C(NC1[C@H]2CNC[C@@H]12)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClN3O3S/c27-21-10-12-22(13-11-21)34(32,33)30(16-18-4-2-1-3-5-18)17-19-6-8-20(9-7-19)26(31)29-25-23-14-28-15-24(23)25/h1-13,23-25,28H,14-17H2,(H,29,31)/t23-,24+,25?
InChIKeyOCPLWPUMYKCBGL-XMGLRAKGSA-N
MW496.03 g/mol
LogP3.68
Rot. Bonds8

About N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide

N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide (PubChem CID 58128877) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide
PubChem CID58128877
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC NameN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide
SMILESO=C(NC1[C@H]2CNC[C@@H]12)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClN3O3S/c27-21-10-12-22(13-11-21)34(32,33)30(16-18-4-2-1-3-5-18)17-19-6-8-20(9-7-19)26(31)29-25-23-14-28-15-24(23)25/h1-13,23-25,28H,14-17H2,(H,29,31)/t23-,24+,25?
InChIKeyOCPLWPUMYKCBGL-XMGLRAKGSA-N
XLogP3.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-(2-methylcyclohexyl)benzamide
CID 4964811
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 58128997
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
N-benzyl-4-chloro-N-[[4-(3-cyclopropylpropanoyl)phenyl]methyl]benzenesulfonamide
CID 58129138
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide
CID 66978858
N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 112759604
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide
CID 20967378
N,N-dibenzyl-4-[2-(4-chlorophenoxy)acetyl]benzenesulfonamide
CID 18669510
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-cyclopropylsulfonylbenzamide
CID 58129059
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
N-[1-(4-chlorophenyl)cyclopropyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
CID 58128904

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide (CID 58128877) is N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide is O=C(NC1[C@H]2CNC[C@@H]12)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide?
The InChIKey is OCPLWPUMYKCBGL-XMGLRAKGSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c27-21-10-12-22(13-11-21)34(32,33)30(16-18-4-2-1-3-5-18)17-19-6-8-20(9-7-19)26(31)29-25-23-14-28-15-24(23)25/h1-13,23-25,28H,14-17H2,(H,29,31)/t23-,24+,25?.
What are the key properties of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide?
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide has a molecular weight of 496.03 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 58128877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).