[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C23H28ClN3O3S — CID 55589053

IUPAC[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O3S/c1-17(2)25-12-14-26(15-13-25)23(28)20-16-19(9-10-21(20)24)31(29,30)27-11-5-7-18-6-3-4-8-22(18)27/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3
InChIKeyZZUIZHWTTBPQSZ-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.65
Rot. Bonds4

About [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 55589053) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID55589053
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O3S/c1-17(2)25-12-14-26(15-13-25)23(28)20-16-19(9-10-21(20)24)31(29,30)27-11-5-7-18-6-3-4-8-22(18)27/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3
InChIKeyZZUIZHWTTBPQSZ-UHFFFAOYSA-N
XLogP3.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxyphenyl)benzamide
CID 43036265
N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 18106238
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 55334797
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766393
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16571218
(5-amino-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584913
2-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]isoindole-1,3-dione
CID 168517724
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 56504178

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 55589053) is [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)CC1.
What is the InChIKey of [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZZUIZHWTTBPQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-17(2)25-12-14-26(15-13-25)23(28)20-16-19(9-10-21(20)24)31(29,30)27-11-5-7-18-6-3-4-8-22(18)27/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3.
What are the key properties of [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 462.02 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 55589053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).