N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide

C32H28FN5O4S — CID 163940422

IUPACN-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C2C=CC=C2)cc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C32H28FN5O4S/c33-27-21-25(22-5-1-2-6-22)12-15-28(27)35-32(40)38-19-17-37(18-20-38)31(39)24-10-13-26(14-11-24)36-43(41,42)29-9-3-7-23-8-4-16-34-30(23)29/h1-16,21-22,36H,17-20H2,(H,35,40)
InChIKeyRQNAVGVGRPROEF-UHFFFAOYSA-N
MW597.67 g/mol
LogP5.37
Rot. Bonds6

About N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide

N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide (PubChem CID 163940422) has the molecular formula C32H28FN5O4S and a molecular weight of 597.67 g/mol. Its IUPAC name is N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
PubChem CID163940422
Molecular FormulaC32H28FN5O4S
Molecular Weight597.67 g/mol
Exact Mass597.18
IUPAC NameN-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C2C=CC=C2)cc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C32H28FN5O4S/c33-27-21-25(22-5-1-2-6-22)12-15-28(27)35-32(40)38-19-17-37(18-20-38)31(39)24-10-13-26(14-11-24)36-43(41,42)29-9-3-7-23-8-4-16-34-30(23)29/h1-16,21-22,36H,17-20H2,(H,35,40)
InChIKeyRQNAVGVGRPROEF-UHFFFAOYSA-N
XLogP5.37
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 70980507
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634993
N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404592
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075
N-[4-[4-[1-(2-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404667
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide (CID 163940422) is N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide is O=C(Nc1ccc(C2C=CC=C2)cc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide?
The InChIKey is RQNAVGVGRPROEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4S/c33-27-21-25(22-5-1-2-6-22)12-15-28(27)35-32(40)38-19-17-37(18-20-38)31(39)24-10-13-26(14-11-24)36-43(41,42)29-9-3-7-23-8-4-16-34-30(23)29/h1-16,21-22,36H,17-20H2,(H,35,40).
What are the key properties of N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide?
N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 163940422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).