4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide

C21H24ClN2O4S- — CID 20967363

IUPAC4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
SMILESO=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24ClN2O4S/c22-19-12-8-17(9-13-19)15-24(29(27,28)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(25)23-26/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,(H-,23,25,26)/q-1
InChIKeyGLAFXFBVHXYHQS-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.95
Rot. Bonds7

About 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide

4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide (PubChem CID 20967363) has the molecular formula C21H24ClN2O4S- and a molecular weight of 435.95 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
PubChem CID20967363
Molecular FormulaC21H24ClN2O4S-
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
SMILESO=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24ClN2O4S/c22-19-12-8-17(9-13-19)15-24(29(27,28)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(25)23-26/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,(H-,23,25,26)/q-1
InChIKeyGLAFXFBVHXYHQS-UHFFFAOYSA-N
XLogP3.95
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146061416
sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146061418
4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695230
N-benzyl-4-chloro-N-[[4-(3-cyclopropylpropanoyl)phenyl]methyl]benzenesulfonamide
CID 58129138
4-[[(3-chloro-2-methylphenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695209
N-benzyl-N-(cyclopropylmethyl)-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 71050438
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 23582443
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967405
sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146071514
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The IUPAC name of 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide (CID 20967363) is 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The canonical SMILES for 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide is O=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide?
The InChIKey is GLAFXFBVHXYHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN2O4S/c22-19-12-8-17(9-13-19)15-24(29(27,28)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(25)23-26/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,(H-,23,25,26)/q-1.
What are the key properties of 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide?
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide has a molecular weight of 435.95 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide is sourced from PubChem (CID 20967363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).