N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide

C24H29ClN2O4S — CID 55990316

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)NCCCC(=O)Nc3ccc(Cl)cc3)CCCC2)c1
InChIInChI=1S/C24H29ClN2O4S/c1-17-7-8-18(2)21(16-17)32(30,31)24(13-3-4-14-24)23(29)26-15-5-6-22(28)27-20-11-9-19(25)10-12-20/h7-12,16H,3-6,13-15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyCSDMTLWOPXSMQO-UHFFFAOYSA-N
MW477.03 g/mol
LogP4.58
Rot. Bonds8

About N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide

N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide (PubChem CID 55990316) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
PubChem CID55990316
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)NCCCC(=O)Nc3ccc(Cl)cc3)CCCC2)c1
InChIInChI=1S/C24H29ClN2O4S/c1-17-7-8-18(2)21(16-17)32(30,31)24(13-3-4-14-24)23(29)26-15-5-6-22(28)27-20-11-9-19(25)10-12-20/h7-12,16H,3-6,13-15H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyCSDMTLWOPXSMQO-UHFFFAOYSA-N
XLogP4.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 119382972
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 46586522
1-(2,5-dimethylphenyl)sulfonyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 51114730
N-(2-chloro-4-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565332
N-(4-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565396
ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate
CID 46665840
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 55961278
N-(4-acetamido-3-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 37419686
1-(2,5-dimethylphenyl)sulfonyl-N-[(2R)-2-(ethylamino)propyl]cyclopentane-1-carboxamide
CID 120651689
1-(4-chlorophenyl)sulfonyl-N-[3-(methylamino)propyl]cyclopentane-1-carboxamide
CID 119430175
1-(2,5-dimethylphenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)cyclopentane-1-carboxamide
CID 39677964
1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 55962108

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide (CID 55990316) is N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCCCC(=O)Nc3ccc(Cl)cc3)CCCC2)c1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The InChIKey is CSDMTLWOPXSMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4S/c1-17-7-8-18(2)21(16-17)32(30,31)24(13-3-4-14-24)23(29)26-15-5-6-22(28)27-20-11-9-19(25)10-12-20/h7-12,16H,3-6,13-15H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide has a molecular weight of 477.03 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 55990316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).