3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide

C11H13ClN2O4S — CID 43146371

IUPAC3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide
SMILESCS(=O)(=O)c1ccc(NC(=O)NC(=O)CCCl)cc1
InChIInChI=1S/C11H13ClN2O4S/c1-19(17,18)9-4-2-8(3-5-9)13-11(16)14-10(15)6-7-12/h2-5H,6-7H2,1H3,(H2,13,14,15,16)
InChIKeyTUBAUBOCYCNHID-UHFFFAOYSA-N
MW304.76 g/mol
LogP1.37
Rot. Bonds4

About 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide

3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide (PubChem CID 43146371) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.76 g/mol. Its IUPAC name is 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide
PubChem CID43146371
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.76 g/mol
Exact Mass304.03
IUPAC Name3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide
SMILESCS(=O)(=O)c1ccc(NC(=O)NC(=O)CCCl)cc1
InChIInChI=1S/C11H13ClN2O4S/c1-19(17,18)9-4-2-8(3-5-9)13-11(16)14-10(15)6-7-12/h2-5H,6-7H2,1H3,(H2,13,14,15,16)
InChIKeyTUBAUBOCYCNHID-UHFFFAOYSA-N
XLogP1.37
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]acetamide
CID 43328952
N-[(4-chlorophenyl)carbamoyl]butanamide
CID 4102985
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
(2,3,4,5,6-pentachlorophenyl) N-(4-methylsulfonylphenyl)carbamate
CID 3006810
3-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 94830981
N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide
CID 114299897
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 43320120
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
CID 82860469
3-chloro-N-[4-(dibutylsulfamoyl)phenyl]propanamide
CID 94830973
3-amino-3-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 64683356
N-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139632

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide?
The IUPAC name of 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide (CID 43146371) is 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide?
The canonical SMILES for 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide is CS(=O)(=O)c1ccc(NC(=O)NC(=O)CCCl)cc1.
What is the InChIKey of 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide?
The InChIKey is TUBAUBOCYCNHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-19(17,18)9-4-2-8(3-5-9)13-11(16)14-10(15)6-7-12/h2-5H,6-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide?
3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide has a molecular weight of 304.76 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]propanamide is sourced from PubChem (CID 43146371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).