methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate

C23H28N2O5S — CID 57203916

IUPACmethyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate
SMILESCOC(=O)C1C(C)CC(Nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)C1(C)C
InChIInChI=1S/C23H28N2O5S/c1-15-14-19(23(2,3)20(15)22(27)30-4)24-17-12-10-16(11-13-17)21(26)25-31(28,29)18-8-6-5-7-9-18/h5-13,15,19-20,24H,14H2,1-4H3,(H,25,26)
InChIKeyMASCLQWVPBYPJQ-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.44
Rot. Bonds6

About methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate

methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate (PubChem CID 57203916) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate
PubChem CID57203916
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Namemethyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate
SMILESCOC(=O)C1C(C)CC(Nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)C1(C)C
InChIInChI=1S/C23H28N2O5S/c1-15-14-19(23(2,3)20(15)22(27)30-4)24-17-12-10-16(11-13-17)21(26)25-31(28,29)18-8-6-5-7-9-18/h5-13,15,19-20,24H,14H2,1-4H3,(H,25,26)
InChIKeyMASCLQWVPBYPJQ-UHFFFAOYSA-N
XLogP3.44
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate with MolForge

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Related Compounds

4-N-(benzenesulfonyl)-1-N-methylbenzene-1,4-dicarboxamide
CID 90126567
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
4-amino-N-(benzenesulfonyl)benzamide
CID 12876556
N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
CID 22921499
4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-N-methylbenzenesulfonamide
CID 112633693
N-[4-(acetylsulfamoyl)phenyl]-4-benzamidobenzamide
CID 17153285
N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide
CID 22356861
4-(benzenesulfonamido)-N-(2-methylcyclohexyl)benzamide
CID 25047790
methyl N-(benzenesulfonyl)carbamate
CID 676519
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate (CID 57203916) is methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate is COC(=O)C1C(C)CC(Nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)C1(C)C.
What is the InChIKey of methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate?
The InChIKey is MASCLQWVPBYPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-15-14-19(23(2,3)20(15)22(27)30-4)24-17-12-10-16(11-13-17)21(26)25-31(28,29)18-8-6-5-7-9-18/h5-13,15,19-20,24H,14H2,1-4H3,(H,25,26).
What are the key properties of methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate?
methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(benzenesulfonylcarbamoyl)anilino]-2,2,5-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 57203916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).