2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride

C16H17Cl2NO4S — CID 175542633

IUPAC2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1CC1(C(=O)NC2CC2)CC1
InChIInChI=1S/C16H17Cl2NO4S/c1-24(22,23)12-5-4-10(14(18)20)13(17)11(12)8-16(6-7-16)15(21)19-9-2-3-9/h4-5,9H,2-3,6-8H2,1H3,(H,19,21)
InChIKeyAEUIAMBSTVERRH-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.72
Rot. Bonds6

About 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride

2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride (PubChem CID 175542633) has the molecular formula C16H17Cl2NO4S and a molecular weight of 390.29 g/mol. Its IUPAC name is 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride
PubChem CID175542633
Molecular FormulaC16H17Cl2NO4S
Molecular Weight390.29 g/mol
Exact Mass389.03
IUPAC Name2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1CC1(C(=O)NC2CC2)CC1
InChIInChI=1S/C16H17Cl2NO4S/c1-24(22,23)12-5-4-10(14(18)20)13(17)11(12)8-16(6-7-16)15(21)19-9-2-3-9/h4-5,9H,2-3,6-8H2,1H3,(H,19,21)
InChIKeyAEUIAMBSTVERRH-UHFFFAOYSA-N
XLogP2.72
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride (CID 175542633) is 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride is CS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1CC1(C(=O)NC2CC2)CC1.
What is the InChIKey of 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride?
The InChIKey is AEUIAMBSTVERRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4S/c1-24(22,23)12-5-4-10(14(18)20)13(17)11(12)8-16(6-7-16)15(21)19-9-2-3-9/h4-5,9H,2-3,6-8H2,1H3,(H,19,21).
What are the key properties of 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride?
2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride has a molecular weight of 390.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[1-(cyclopropylcarbamoyl)cyclopropyl]methyl]-4-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 175542633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).