2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide

C13H19ClN2OS — CID 107027522

IUPAC2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide
SMILESCN(C)CCCCNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-16(2)8-4-3-7-15-13(17)11-9-10(18)5-6-12(11)14/h5-6,9,18H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyJOUUNUAQFMVSJW-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.70
Rot. Bonds6

About 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide

2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide (PubChem CID 107027522) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide
PubChem CID107027522
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide
SMILESCN(C)CCCCNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-16(2)8-4-3-7-15-13(17)11-9-10(18)5-6-12(11)14/h5-6,9,18H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyJOUUNUAQFMVSJW-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
2-amino-5-chloro-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
CID 114922789
2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide
CID 107028301
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
2,5-dichloro-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 114917074
4-amino-3,5-dichloro-N-[4-(dimethylamino)butyl]benzamide
CID 82833147
2-[(2-chloro-5-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034131
2,5-dichloro-N-[2-[3-(dimethylamino)propylcarbamoyl]phenyl]benzamide
CID 71296271
2-chloro-N-[2-(2-hydroxyethoxy)ethyl]-5-sulfanylbenzamide
CID 107028417
2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide
CID 107027369
2-chloro-5-sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107021740

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide (CID 107027522) is 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide is CN(C)CCCCNC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide?
The InChIKey is JOUUNUAQFMVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-16(2)8-4-3-7-15-13(17)11-9-10(18)5-6-12(11)14/h5-6,9,18H,3-4,7-8H2,1-2H3,(H,15,17).
What are the key properties of 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide?
2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide has a molecular weight of 286.83 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107027522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).