N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

C20H23ClN2O3S — CID 18106238

IUPACN-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
SMILESCCCCNC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl
InChIInChI=1S/C20H23ClN2O3S/c1-2-3-12-22-20(24)17-14-16(10-11-18(17)21)27(25,26)23-13-6-8-15-7-4-5-9-19(15)23/h4-5,7,9-11,14H,2-3,6,8,12-13H2,1H3,(H,22,24)
InChIKeyKOHYSMFUQQZNNC-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.01
Rot. Bonds6

About N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (PubChem CID 18106238) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
PubChem CID18106238
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC NameN-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
SMILESCCCCNC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl
InChIInChI=1S/C20H23ClN2O3S/c1-2-3-12-22-20(24)17-14-16(10-11-18(17)21)27(25,26)23-13-6-8-15-7-4-5-9-19(15)23/h4-5,7,9-11,14H,2-3,6,8,12-13H2,1H3,(H,22,24)
InChIKeyKOHYSMFUQQZNNC-UHFFFAOYSA-N
XLogP4.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The IUPAC name of N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (CID 18106238) is N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The canonical SMILES for N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is CCCCNC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl.
What is the InChIKey of N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
The InChIKey is KOHYSMFUQQZNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-2-3-12-22-20(24)17-14-16(10-11-18(17)21)27(25,26)23-13-6-8-15-7-4-5-9-19(15)23/h4-5,7,9-11,14H,2-3,6,8,12-13H2,1H3,(H,22,24).
What are the key properties of N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?
N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide has a molecular weight of 406.94 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is sourced from PubChem (CID 18106238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).