1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide

C23H27BrN2O3S — CID 112828630

IUPAC1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1(c2ccc(Br)cc2)CCCC1
InChIInChI=1S/C23H27BrN2O3S/c24-20-9-7-19(8-10-20)23(13-1-2-14-23)22(27)25-17-18-5-11-21(12-6-18)30(28,29)26-15-3-4-16-26/h5-12H,1-4,13-17H2,(H,25,27)
InChIKeyPWXBSHGLXPHNEB-UHFFFAOYSA-N
MW491.45 g/mol
LogP4.36
Rot. Bonds6

About 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide

1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide (PubChem CID 112828630) has the molecular formula C23H27BrN2O3S and a molecular weight of 491.45 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
PubChem CID112828630
Molecular FormulaC23H27BrN2O3S
Molecular Weight491.45 g/mol
Exact Mass490.09
IUPAC Name1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1(c2ccc(Br)cc2)CCCC1
InChIInChI=1S/C23H27BrN2O3S/c24-20-9-7-19(8-10-20)23(13-1-2-14-23)22(27)25-17-18-5-11-21(12-6-18)30(28,29)26-15-3-4-16-26/h5-12H,1-4,13-17H2,(H,25,27)
InChIKeyPWXBSHGLXPHNEB-UHFFFAOYSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
1-cyano-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 51246958
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071390
1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928340
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861826
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759219
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2978458
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2234236
1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874859
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
CID 46418726

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide (CID 112828630) is 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1(c2ccc(Br)cc2)CCCC1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is PWXBSHGLXPHNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3S/c24-20-9-7-19(8-10-20)23(13-1-2-14-23)22(27)25-17-18-5-11-21(12-6-18)30(28,29)26-15-3-4-16-26/h5-12H,1-4,13-17H2,(H,25,27).
What are the key properties of 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide?
1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 112828630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).