2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride

C16H17Cl2NO4S — CID 175088427

IUPAC2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1CN(C(=O)C1CC1)C1CC1
InChIInChI=1S/C16H17Cl2NO4S/c1-24(22,23)13-7-6-11(15(18)20)14(17)12(13)8-19(10-4-5-10)16(21)9-2-3-9/h6-7,9-10H,2-5,8H2,1H3
InChIKeyZHPDWOVWSZNYLZ-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.02
Rot. Bonds6

About 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride

2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride (PubChem CID 175088427) has the molecular formula C16H17Cl2NO4S and a molecular weight of 390.29 g/mol. Its IUPAC name is 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride
PubChem CID175088427
Molecular FormulaC16H17Cl2NO4S
Molecular Weight390.29 g/mol
Exact Mass389.03
IUPAC Name2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1CN(C(=O)C1CC1)C1CC1
InChIInChI=1S/C16H17Cl2NO4S/c1-24(22,23)13-7-6-11(15(18)20)14(17)12(13)8-19(10-4-5-10)16(21)9-2-3-9/h6-7,9-10H,2-5,8H2,1H3
InChIKeyZHPDWOVWSZNYLZ-UHFFFAOYSA-N
XLogP3.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride (CID 175088427) is 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride is CS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1CN(C(=O)C1CC1)C1CC1.
What is the InChIKey of 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride?
The InChIKey is ZHPDWOVWSZNYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4S/c1-24(22,23)13-7-6-11(15(18)20)14(17)12(13)8-19(10-4-5-10)16(21)9-2-3-9/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride?
2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride has a molecular weight of 390.29 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 175088427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).