N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide

C20H23ClN2O3S — CID 7517769

IUPACN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2
InChIInChI=1S/C20H23ClN2O3S/c1-20(2,14-21)19(24)22-16-11-10-15-7-6-12-23(18(15)13-16)27(25,26)17-8-4-3-5-9-17/h3-5,8-11,13H,6-7,12,14H2,1-2H3,(H,22,24)
InChIKeyHGPFWVPYVUJBEU-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.03
Rot. Bonds5

About N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide (PubChem CID 7517769) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide
PubChem CID7517769
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2
InChIInChI=1S/C20H23ClN2O3S/c1-20(2,14-21)19(24)22-16-11-10-15-7-6-12-23(18(15)13-16)27(25,26)17-8-4-3-5-9-17/h3-5,8-11,13H,6-7,12,14H2,1-2H3,(H,22,24)
InChIKeyHGPFWVPYVUJBEU-UHFFFAOYSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chloro-2,2-dimethylpropanamide
CID 7657700
3-chloro-2,2-dimethyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]propanamide
CID 7517776
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-chlorobenzamide
CID 18565097
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-methylbenzamide
CID 7517742
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 18565098
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-thiophen-2-ylurea
CID 30372816
N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-phenylpropanamide
CID 43990369
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-bromofuran-2-carboxamide
CID 18565115
N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]propanamide
CID 7586748
N'-(2,6-dimethylphenyl)-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 43990420

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide?
The IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide (CID 7517769) is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2.
What is the InChIKey of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide?
The InChIKey is HGPFWVPYVUJBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-20(2,14-21)19(24)22-16-11-10-15-7-6-12-23(18(15)13-16)27(25,26)17-8-4-3-5-9-17/h3-5,8-11,13H,6-7,12,14H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide?
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide has a molecular weight of 406.94 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 7517769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).