N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide

C25H29ClN2O4S — CID 46942992

IUPACN-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H29ClN2O4S/c1-25(24(30)27-33(31,32)17-18-6-5-9-22(26)16-18)14-15-28(25)23(29)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h5-6,9-13,16,19H,2-4,7-8,14-15,17H2,1H3,(H,27,30)
InChIKeyWFXGRRKSZGUJJP-UHFFFAOYSA-N
MW489.04 g/mol
LogP4.64
Rot. Bonds6

About N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide

N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide (PubChem CID 46942992) has the molecular formula C25H29ClN2O4S and a molecular weight of 489.04 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide
PubChem CID46942992
Molecular FormulaC25H29ClN2O4S
Molecular Weight489.04 g/mol
Exact Mass488.15
IUPAC NameN-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H29ClN2O4S/c1-25(24(30)27-33(31,32)17-18-6-5-9-22(26)16-18)14-15-28(25)23(29)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h5-6,9-13,16,19H,2-4,7-8,14-15,17H2,1H3,(H,27,30)
InChIKeyWFXGRRKSZGUJJP-UHFFFAOYSA-N
XLogP4.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
(3S)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088348
3-[(1-methylcyclopentyl)sulfamoylmethyl]benzoic acid
CID 61365990
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
N-[[4-(azepane-1-carbonyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 2213121
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
N-(3-chlorophenyl)-3-[(4-cyclohexylphenoxy)methyl]-N-propan-2-ylbenzamide
CID 174503718
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111358083
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122071062

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide (CID 46942992) is N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide is CC1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide?
The InChIKey is WFXGRRKSZGUJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4S/c1-25(24(30)27-33(31,32)17-18-6-5-9-22(26)16-18)14-15-28(25)23(29)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h5-6,9-13,16,19H,2-4,7-8,14-15,17H2,1H3,(H,27,30).
What are the key properties of N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide?
N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide has a molecular weight of 489.04 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide is sourced from PubChem (CID 46942992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).