N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide

C33H35N5O4S — CID 129042731

IUPACN-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(CC2CCCC2)cc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C33H35N5O4S/c39-32(27-12-16-29(17-13-27)36-43(41,42)30-9-3-7-26-8-4-18-34-31(26)30)37-19-21-38(22-20-37)33(40)35-28-14-10-25(11-15-28)23-24-5-1-2-6-24/h3-4,7-18,24,36H,1-2,5-6,19-23H2,(H,35,40)
InChIKeyYEUZCTIQKCLVFC-UHFFFAOYSA-N
MW597.74 g/mol
LogP5.76
Rot. Bonds7

About N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide

N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide (PubChem CID 129042731) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
PubChem CID129042731
Molecular FormulaC33H35N5O4S
Molecular Weight597.74 g/mol
Exact Mass597.24
IUPAC NameN-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(CC2CCCC2)cc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C33H35N5O4S/c39-32(27-12-16-29(17-13-27)36-43(41,42)30-9-3-7-26-8-4-18-34-31(26)30)37-19-21-38(22-20-37)33(40)35-28-14-10-25(11-15-28)23-24-5-1-2-6-24/h3-4,7-18,24,36H,1-2,5-6,19-23H2,(H,35,40)
InChIKeyYEUZCTIQKCLVFC-UHFFFAOYSA-N
XLogP5.76
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129042687
bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
CID 171360792
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 77403363
N-[4-[4-(2-ethylphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635273
N-[4-[4-[[(2S)-oxan-2-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410204
N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634993
bis(N-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfate
CID 169002556
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 163940422
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
CID 149279946

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide (CID 129042731) is N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide is O=C(Nc1ccc(CC2CCCC2)cc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide?
The InChIKey is YEUZCTIQKCLVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4S/c39-32(27-12-16-29(17-13-27)36-43(41,42)30-9-3-7-26-8-4-18-34-31(26)30)37-19-21-38(22-20-37)33(40)35-28-14-10-25(11-15-28)23-24-5-1-2-6-24/h3-4,7-18,24,36H,1-2,5-6,19-23H2,(H,35,40).
What are the key properties of N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide?
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide has a molecular weight of 597.74 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 129042731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).