N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide

C17H19ClN2O3S2 — CID 126508306

IUPACN-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIInChI=1S/C17H19ClN2O3S2/c1-2-3-9-20-17(21)13-10-16(25(19,22)23)14(18)11-15(13)24-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyLHVJYOYHQKRYSI-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.67
Rot. Bonds7

About N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide

N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide (PubChem CID 126508306) has the molecular formula C17H19ClN2O3S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
PubChem CID126508306
Molecular FormulaC17H19ClN2O3S2
Molecular Weight398.94 g/mol
Exact Mass398.05
IUPAC NameN-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIInChI=1S/C17H19ClN2O3S2/c1-2-3-9-20-17(21)13-10-16(25(19,22)23)14(18)11-15(13)24-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyLHVJYOYHQKRYSI-UHFFFAOYSA-N
XLogP3.67
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-pentyl-5-sulfamoylbenzamide
CID 60635006
2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide
CID 126508116
2-chloro-4-fluoro-N-pentyl-5-sulfamoylbenzamide
CID 65373631
2,4-dichloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
CID 126508709
2,4-dichloro-N-(3-methoxypropyl)-5-sulfamoylbenzamide
CID 60636009
2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid
CID 70430590
N-butyl-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 4917995
N-benzyl-2-(benzylamino)-4-chloro-5-sulfamoylbenzamide
CID 126508254
methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate
CID 126507919
N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717
N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
CID 65374407
N-(3-methoxypropyl)-2-sulfamoylbenzamide
CID 43164716

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide?
The IUPAC name of N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide (CID 126508306) is N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide.
What is the SMILES notation for N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide?
The canonical SMILES for N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1.
What is the InChIKey of N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide?
The InChIKey is LHVJYOYHQKRYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S2/c1-2-3-9-20-17(21)13-10-16(25(19,22)23)14(18)11-15(13)24-12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H2,19,22,23).
What are the key properties of N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide?
N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide has a molecular weight of 398.94 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).