N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide

C34H29ClN4O4S — CID 67012608

IUPACN-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C34H29ClN4O4S/c35-28-17-7-15-27(22-28)34(41)39-21-20-38(44(42,43)30-18-8-14-26-16-9-19-36-32(26)30)23-29(39)33(40)37-31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-19,22,29,31H,20-21,23H2,(H,37,40)
InChIKeyGOVUZAVJCGEUNO-UHFFFAOYSA-N
MW625.15 g/mol
LogP5.31
Rot. Bonds7

About N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide

N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide (PubChem CID 67012608) has the molecular formula C34H29ClN4O4S and a molecular weight of 625.15 g/mol. Its IUPAC name is N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide
PubChem CID67012608
Molecular FormulaC34H29ClN4O4S
Molecular Weight625.15 g/mol
Exact Mass624.16
IUPAC NameN-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C34H29ClN4O4S/c35-28-17-7-15-27(22-28)34(41)39-21-20-38(44(42,43)30-18-8-14-26-16-9-19-36-32(26)30)23-29(39)33(40)37-31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-19,22,29,31H,20-21,23H2,(H,37,40)
InChIKeyGOVUZAVJCGEUNO-UHFFFAOYSA-N
XLogP5.31
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.15
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
(2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide
CID 10326922
N-(2-quinolin-8-ylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)benzamide
CID 156602199
N-(4-chlorophenyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 20876129
N-(3,4-difluorophenyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 20876148
8-piperidin-1-ylsulfonylquinoline
CID 768759
8-(4-methyl-4-phenylpiperidin-1-yl)sulfonylquinoline
CID 18338372
3-(3-chlorophenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42761067
(3R)-1-quinolin-8-ylsulfonylpyrrolidin-3-amine
CID 119962398
4-(benzenesulfonyl)-1-(3,4-dichlorobenzoyl)piperazine-2-carboxamide
CID 69362944
8-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]sulfonylquinoline
CID 19684943
1-(3,4-dichlorobenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792233

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide (CID 67012608) is N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)C1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is GOVUZAVJCGEUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN4O4S/c35-28-17-7-15-27(22-28)34(41)39-21-20-38(44(42,43)30-18-8-14-26-16-9-19-36-32(26)30)23-29(39)33(40)37-31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-19,22,29,31H,20-21,23H2,(H,37,40).
What are the key properties of N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 625.15 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-(3-chlorobenzoyl)-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67012608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).