2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide

C17H25ClN2O2S — CID 55919554

IUPAC2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide
SMILESCCCCSC(C)C(=O)Nc1cc(Cl)ccc1C(=O)NCCC
InChIInChI=1S/C17H25ClN2O2S/c1-4-6-10-23-12(3)16(21)20-15-11-13(18)7-8-14(15)17(22)19-9-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyMPSWDYYYKPSQHR-UHFFFAOYSA-N
MW356.92 g/mol
LogP4.34
Rot. Bonds9

About 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide

2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide (PubChem CID 55919554) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide.

Molecular Properties

Compound Name2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide
PubChem CID55919554
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Name2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide
SMILESCCCCSC(C)C(=O)Nc1cc(Cl)ccc1C(=O)NCCC
InChIInChI=1S/C17H25ClN2O2S/c1-4-6-10-23-12(3)16(21)20-15-11-13(18)7-8-14(15)17(22)19-9-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyMPSWDYYYKPSQHR-UHFFFAOYSA-N
XLogP4.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[4-(methylamino)butanoylamino]-N-propylbenzamide;hydrochloride
CID 119712093
2-(4-aminobutanoylamino)-4-chloro-N-propylbenzamide;hydrochloride
CID 119283149
4-chloro-2-[(3,5-dibromophenyl)carbamoylamino]-N-propylbenzamide
CID 156854041
4-chloro-2-(cyclopentanecarbonylamino)-N-propylbenzamide
CID 87026899
4-chloro-2-[3-[(4-chlorobenzoyl)amino]propanoylamino]-N-propylbenzamide
CID 51121398
4-[5-chloro-2-(propylcarbamoyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133655
4-chloro-2-[[2-(2-methoxyethylamino)acetyl]amino]-N-propylbenzamide
CID 119712122
4-chloro-N-propyl-2-[(2-pyrimidin-5-ylacetyl)amino]benzamide
CID 139006181
2-(2-methylpropanoylamino)-N-propylbenzamide
CID 31287518
4-chloro-2-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 55917656
2-butylsulfanyl-N-(2-chloro-4-methoxyphenyl)propanamide
CID 86857995
4-chloro-2-[[2-(cyclopropylmethylamino)acetyl]amino]-N-propylbenzamide
CID 119712108

Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide?
The IUPAC name of 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide (CID 55919554) is 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide.
What is the SMILES notation for 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide?
The canonical SMILES for 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide is CCCCSC(C)C(=O)Nc1cc(Cl)ccc1C(=O)NCCC.
What is the InChIKey of 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide?
The InChIKey is MPSWDYYYKPSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S/c1-4-6-10-23-12(3)16(21)20-15-11-13(18)7-8-14(15)17(22)19-9-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide?
2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide has a molecular weight of 356.92 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanylpropanoylamino)-4-chloro-N-propylbenzamide is sourced from PubChem (CID 55919554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).