8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline

C27H24ClN5O4S — CID 174659083

IUPAC8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline
SMILESO=C(Nc1ccccc1Cl)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)O)cc2)CC1
InChIInChI=1S/C27H24ClN5O4S/c28-22-7-1-2-8-23(22)30-27(35)32-17-15-31(16-18-32)26(34)20-10-12-21(13-11-20)33(38(36)37)24-9-3-5-19-6-4-14-29-25(19)24/h1-14H,15-18H2,(H,30,35)(H,36,37)
InChIKeyPKANNLZOWNORIL-UHFFFAOYSA-N
MW550.04 g/mol
LogP5.15
Rot. Bonds5

About 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline

8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline (PubChem CID 174659083) has the molecular formula C27H24ClN5O4S and a molecular weight of 550.04 g/mol. Its IUPAC name is 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline.

Molecular Properties

Compound Name8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline
PubChem CID174659083
Molecular FormulaC27H24ClN5O4S
Molecular Weight550.04 g/mol
Exact Mass549.12
IUPAC Name8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline
SMILESO=C(Nc1ccccc1Cl)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)O)cc2)CC1
InChIInChI=1S/C27H24ClN5O4S/c28-22-7-1-2-8-23(22)30-27(35)32-17-15-31(16-18-32)26(34)20-10-12-21(13-11-20)33(38(36)37)24-9-3-5-19-6-4-14-29-25(19)24/h1-14H,15-18H2,(H,30,35)(H,36,37)
InChIKeyPKANNLZOWNORIL-UHFFFAOYSA-N
XLogP5.15
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.04
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline
CID 174647379
8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline
CID 174647355
N-(2-chlorophenyl)-4-(quinolin-8-ylmethyl)piperazine-1-carboxamide
CID 55696987
4-(3,4-dimethoxybenzoyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 55695804
4-cyclopropyl-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113103496
4-[4-(dimethylamino)phenyl]-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113114415
4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 46268599
4-(4-acetylpiperazine-1-carbonyl)-N-(2-chlorophenyl)benzamide
CID 109046496
1-(4-fluorobenzoyl)-N-quinolin-8-ylpiperidine-4-carboxamide
CID 26123213
N-(2-chlorophenyl)-6-azaspiro[2.5]octane-6-carboxamide
CID 97374347
4-(3-chloro-2-pyridinyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
CID 46182544
4-[(4-methylphenyl)methyl]-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113107085

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline?
The IUPAC name of 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline (CID 174659083) is 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline.
What is the SMILES notation for 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline?
The canonical SMILES for 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline is O=C(Nc1ccccc1Cl)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)O)cc2)CC1.
What is the InChIKey of 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline?
The InChIKey is PKANNLZOWNORIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O4S/c28-22-7-1-2-8-23(22)30-27(35)32-17-15-31(16-18-32)26(34)20-10-12-21(13-11-20)33(38(36)37)24-9-3-5-19-6-4-14-29-25(19)24/h1-14H,15-18H2,(H,30,35)(H,36,37).
What are the key properties of 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline?
8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline has a molecular weight of 550.04 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline is sourced from PubChem (CID 174659083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).