N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride

C21H23Cl2N3O5S2 — CID 90462549

IUPACN-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride
SMILESCS(=O)(=O)N(CCCNC(=O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12)S(C)(=O)=O.Cl
InChIInChI=1S/C21H22ClN3O5S2.ClH/c1-31(27,28)25(32(2,29)30)12-6-11-23-21(26)18-14-19(15-7-4-3-5-8-15)24-20-13-16(22)9-10-17(18)20;/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,26);1H
InChIKeyWZAPNBLPIBKRKR-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.32
Rot. Bonds8

About N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride

N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride (PubChem CID 90462549) has the molecular formula C21H23Cl2N3O5S2 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride
PubChem CID90462549
Molecular FormulaC21H23Cl2N3O5S2
Molecular Weight532.47 g/mol
Exact Mass531.05
IUPAC NameN-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride
SMILESCS(=O)(=O)N(CCCNC(=O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12)S(C)(=O)=O.Cl
InChIInChI=1S/C21H22ClN3O5S2.ClH/c1-31(27,28)25(32(2,29)30)12-6-11-23-21(26)18-14-19(15-7-4-3-5-8-15)24-20-13-16(22)9-10-17(18)20;/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,26);1H
InChIKeyWZAPNBLPIBKRKR-UHFFFAOYSA-N
XLogP3.32
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 162676927
1-(7-chloro-2-phenylquinolin-4-yl)-5-(dimethylamino)pentan-1-one;hydrochloride
CID 159047253
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
2-(4-methoxyphenyl)-N-[3-[methyl(methylsulfonyl)amino]propyl]quinoline-4-carboxamide
CID 46480420
N-(3-aminopropyl)-2-phenylquinoline-4-carboxamide
CID 162460245
2-(4-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]quinoline-4-carboxamide
CID 55407847
N-[3-[(2,2-dichloroacetyl)amino]propyl]-2-phenylquinoline-4-carboxamide
CID 8991107
N-dodecyl-2-phenylquinoline-4-carboxamide
CID 4169141
N-[2-(diethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 2322323
N-[2-[(2-methylbenzoyl)amino]ethyl]-2-phenylquinoline-4-carboxamide
CID 8991019
N-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 3471977
N-(2-acetamidoethyl)-2-phenylquinoline-4-carboxamide
CID 8991025

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride (CID 90462549) is N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride is CS(=O)(=O)N(CCCNC(=O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12)S(C)(=O)=O.Cl.
What is the InChIKey of N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride?
The InChIKey is WZAPNBLPIBKRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2.ClH/c1-31(27,28)25(32(2,29)30)12-6-11-23-21(26)18-14-19(15-7-4-3-5-8-15)24-20-13-16(22)9-10-17(18)20;/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,26);1H.
What are the key properties of N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride?
N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride has a molecular weight of 532.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(methylsulfonyl)amino]propyl]-7-chloro-2-phenylquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 90462549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).