N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide

C29H32F2N2O3S — CID 87586243

IUPACN-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide
SMILESCc1ccc(CN(C=O)C2CCC(CN(Cc3ccc(F)c(F)c3)S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H32F2N2O3S/c1-22-7-9-23(10-8-22)18-32(21-34)26-14-11-24(12-15-26)19-33(20-25-13-16-28(30)29(31)17-25)37(35,36)27-5-3-2-4-6-27/h2-10,13,16-17,21,24,26H,11-12,14-15,18-20H2,1H3
InChIKeyFOMVYZPMXKFGKS-UHFFFAOYSA-N
MW526.65 g/mol
LogP5.68
Rot. Bonds10

About N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide

N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide (PubChem CID 87586243) has the molecular formula C29H32F2N2O3S and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide.

Molecular Properties

Compound NameN-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide
PubChem CID87586243
Molecular FormulaC29H32F2N2O3S
Molecular Weight526.65 g/mol
Exact Mass526.21
IUPAC NameN-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide
SMILESCc1ccc(CN(C=O)C2CCC(CN(Cc3ccc(F)c(F)c3)S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H32F2N2O3S/c1-22-7-9-23(10-8-22)18-32(21-34)26-14-11-24(12-15-26)19-33(20-25-13-16-28(30)29(31)17-25)37(35,36)27-5-3-2-4-6-27/h2-10,13,16-17,21,24,26H,11-12,14-15,18-20H2,1H3
InChIKeyFOMVYZPMXKFGKS-UHFFFAOYSA-N
XLogP5.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide
CID 87585402
N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide
CID 23582317
N-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582066
4-[[benzenesulfonyl(benzyl)amino]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 23582443
N-benzyl-N-(cyclopropylmethyl)-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 71050438
4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152770649
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
4-[[benzyl-(2-fluorophenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152769974
2-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68814694
N-[4-[[benzyl-(4-fluoro-2-methylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 23582143
2-[4-[[benzyl-(3,5-dimethylphenyl)sulfonylamino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68815431
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219

Frequently Asked Questions

What is the IUPAC name of N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide?
The IUPAC name of N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide (CID 87586243) is N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide.
What is the SMILES notation for N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide?
The canonical SMILES for N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide is Cc1ccc(CN(C=O)C2CCC(CN(Cc3ccc(F)c(F)c3)S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide?
The InChIKey is FOMVYZPMXKFGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O3S/c1-22-7-9-23(10-8-22)18-32(21-34)26-14-11-24(12-15-26)19-33(20-25-13-16-28(30)29(31)17-25)37(35,36)27-5-3-2-4-6-27/h2-10,13,16-17,21,24,26H,11-12,14-15,18-20H2,1H3.
What are the key properties of N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide?
N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide has a molecular weight of 526.65 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[benzenesulfonyl-[(3,4-difluorophenyl)methyl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide is sourced from PubChem (CID 87586243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).