1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide

C28H39N3O3S — CID 55962108

IUPAC1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)C3(S(=O)(=O)c4cc(C)ccc4C)CCCC3)cc2)CC1
InChIInChI=1S/C28H39N3O3S/c1-4-30-15-17-31(18-16-30)21-25-11-9-24(10-12-25)20-29-27(32)28(13-5-6-14-28)35(33,34)26-19-22(2)7-8-23(26)3/h7-12,19H,4-6,13-18,20-21H2,1-3H3,(H,29,32)
InChIKeyZJHVDRBQNYVRKB-UHFFFAOYSA-N
MW497.71 g/mol
LogP3.84
Rot. Bonds8

About 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide

1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 55962108) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
PubChem CID55962108
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)C3(S(=O)(=O)c4cc(C)ccc4C)CCCC3)cc2)CC1
InChIInChI=1S/C28H39N3O3S/c1-4-30-15-17-31(18-16-30)21-25-11-9-24(10-12-25)20-29-27(32)28(13-5-6-14-28)35(33,34)26-19-22(2)7-8-23(26)3/h7-12,19H,4-6,13-18,20-21H2,1-3H3,(H,29,32)
InChIKeyZJHVDRBQNYVRKB-UHFFFAOYSA-N
XLogP3.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 46586522
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 55961278
4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55469335
N-(2-aminoethyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 119382972
1-(2,5-dimethylphenyl)sulfonyl-N-[(2R)-2-(ethylamino)propyl]cyclopentane-1-carboxamide
CID 120651689
N-(2-chloro-4-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565332
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-piperidin-1-ylmethanone
CID 56807459
N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 55990316
1-(2,5-dimethylphenyl)sulfonyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 51114730
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methoxy-5-methylbenzamide
CID 55746600
1-(2,5-dimethylphenyl)sulfonyl-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 55977941
ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate
CID 55673795

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide (CID 55962108) is 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide is CCN1CCN(Cc2ccc(CNC(=O)C3(S(=O)(=O)c4cc(C)ccc4C)CCCC3)cc2)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide?
The InChIKey is ZJHVDRBQNYVRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-4-30-15-17-31(18-16-30)21-25-11-9-24(10-12-25)20-29-27(32)28(13-5-6-14-28)35(33,34)26-19-22(2)7-8-23(26)3/h7-12,19H,4-6,13-18,20-21H2,1-3H3,(H,29,32).
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide?
1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 497.71 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 55962108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).