N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide

C29H33FN2O3S — CID 23582317

IUPACN-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide
SMILESCN(C(=O)Cc1ccccc1)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H33FN2O3S/c1-31(29(33)20-23-8-4-2-5-9-23)27-18-14-25(15-19-27)22-32(21-24-12-16-26(30)17-13-24)36(34,35)28-10-6-3-7-11-28/h2-13,16-17,25,27H,14-15,18-22H2,1H3
InChIKeyNXVCIMRJEBWDHD-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.28
Rot. Bonds9

About N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide

N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide (PubChem CID 23582317) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide
PubChem CID23582317
Molecular FormulaC29H33FN2O3S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC NameN-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide
SMILESCN(C(=O)Cc1ccccc1)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H33FN2O3S/c1-31(29(33)20-23-8-4-2-5-9-23)27-18-14-25(15-19-27)22-32(21-24-12-16-26(30)17-13-24)36(34,35)28-10-6-3-7-11-28/h2-13,16-17,25,27H,14-15,18-22H2,1H3
InChIKeyNXVCIMRJEBWDHD-UHFFFAOYSA-N
XLogP5.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminocyclohexyl)-N-methyl-2-phenylacetamide
CID 79121383
N-[4-[[benzyl-(4-fluoro-2-methylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582143
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 126479519
2-(4-fluorophenyl)-N-methyl-N-(4-oxocyclohexyl)acetamide
CID 79120059
N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582066
N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide
CID 87586243
N-benzyl-N-(cyclopropylmethyl)-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 71050438
N-benzyl-N-(cyclopropylmethyl)-4-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826270
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-cyclohexyl-N-methylacetamide
CID 26565810
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
2-[4-[[benzenesulfonyl(benzyl)amino]methyl]cyclohexyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 68814771
2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-N-tert-butylacetamide
CID 2174588

Frequently Asked Questions

What is the IUPAC name of N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide?
The IUPAC name of N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide (CID 23582317) is N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide?
The canonical SMILES for N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide is CN(C(=O)Cc1ccccc1)C1CCC(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide?
The InChIKey is NXVCIMRJEBWDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-31(29(33)20-23-8-4-2-5-9-23)27-18-14-25(15-19-27)22-32(21-24-12-16-26(30)17-13-24)36(34,35)28-10-6-3-7-11-28/h2-13,16-17,25,27H,14-15,18-22H2,1H3.
What are the key properties of N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide?
N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide has a molecular weight of 508.66 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 23582317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).