N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide

C13H18ClNO3S — CID 63393933

IUPACN-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCl)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18ClNO3S/c1-10(2)15(8-7-14)13(16)11-5-4-6-12(9-11)19(3,17)18/h4-6,9-10H,7-8H2,1-3H3
InChIKeyWOZAZQSQPWDECI-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.18
Rot. Bonds5

About N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide

N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide (PubChem CID 63393933) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
PubChem CID63393933
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC NameN-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCl)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18ClNO3S/c1-10(2)15(8-7-14)13(16)11-5-4-6-12(9-11)19(3,17)18/h4-6,9-10H,7-8H2,1-3H3
InChIKeyWOZAZQSQPWDECI-UHFFFAOYSA-N
XLogP2.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-3-(dimethylamino)-N-propan-2-ylbenzamide
CID 63394157
N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide
CID 63393651
N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide
CID 63391720
N-propan-2-yl-N-propyl-3-sulfamoylbenzamide
CID 43269913
3-[propan-2-yl-[3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119207158
N-(3-amino-4-methylpentyl)-N-methyl-3-methylsulfonylbenzamide
CID 81485805
3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
CID 107993605
N-(3-chloropropyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 63390738
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
N-(2-aminoethyl)-N-ethyl-3-methylsulfonylbenzamide
CID 61348545
N-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206826

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide (CID 63393933) is N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide is CC(C)N(CCCl)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide?
The InChIKey is WOZAZQSQPWDECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-10(2)15(8-7-14)13(16)11-5-4-6-12(9-11)19(3,17)18/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide?
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide has a molecular weight of 303.81 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 63393933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).