1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea

C22H20ClN3O3S — CID 30372801

IUPAC1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2
InChIInChI=1S/C22H20ClN3O3S/c23-17-9-12-18(13-10-17)24-22(27)25-19-11-8-16-5-4-14-26(21(16)15-19)30(28,29)20-6-2-1-3-7-20/h1-3,6-13,15H,4-5,14H2,(H2,24,25,27)
InChIKeyZRMJWKAISZAXDK-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.13
Rot. Bonds4

About 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea

1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea (PubChem CID 30372801) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
PubChem CID30372801
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2
InChIInChI=1S/C22H20ClN3O3S/c23-17-9-12-18(13-10-17)24-22(27)25-19-11-8-16-5-4-14-26(21(16)15-19)30(28,29)20-6-2-1-3-7-20/h1-3,6-13,15H,4-5,14H2,(H2,24,25,27)
InChIKeyZRMJWKAISZAXDK-UHFFFAOYSA-N
XLogP5.13
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-thiophen-2-ylurea
CID 30372816
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide
CID 7517769
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-methylbenzamide
CID 7517742
1-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-(4-chlorophenyl)urea
CID 30372487
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 18565098
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chloro-5-nitrobenzamide
CID 16825796
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-bromofuran-2-carboxamide
CID 18565115
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,5-difluorobenzenesulfonamide
CID 43990471
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea (CID 30372801) is 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2.
What is the InChIKey of 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea?
The InChIKey is ZRMJWKAISZAXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-17-9-12-18(13-10-17)24-22(27)25-19-11-8-16-5-4-14-26(21(16)15-19)30(28,29)20-6-2-1-3-7-20/h1-3,6-13,15H,4-5,14H2,(H2,24,25,27).
What are the key properties of 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea?
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea has a molecular weight of 441.94 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 30372801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).