3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride

C13H15Cl2NO3S — CID 107002055

IUPAC3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)C1CC1(C)C
InChIInChI=1S/C13H15Cl2NO3S/c1-7-4-8(20(15,18)19)5-10(14)11(7)16-12(17)9-6-13(9,2)3/h4-5,9H,6H2,1-3H3,(H,16,17)
InChIKeySYPGKMOAEVXWSU-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.56
Rot. Bonds3

About 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride

3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride (PubChem CID 107002055) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride
PubChem CID107002055
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)C1CC1(C)C
InChIInChI=1S/C13H15Cl2NO3S/c1-7-4-8(20(15,18)19)5-10(14)11(7)16-12(17)9-6-13(9,2)3/h4-5,9H,6H2,1-3H3,(H,16,17)
InChIKeySYPGKMOAEVXWSU-UHFFFAOYSA-N
XLogP3.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-methyl-4-[(2-methylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
CID 107180023
3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 66262669
3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride
CID 103164416
N-(4-amino-2,6-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107000287
3,5-dichloro-4-[(2-methylcyclopropanecarbonyl)amino]benzenesulfonyl chloride
CID 43111105
3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62907041
N-(2-chloro-6-methyl-4-sulfamoylphenyl)cyclobutanecarboxamide
CID 66255370
3-chloro-5-methyl-4-(pyridine-4-carbonylamino)benzenesulfonyl chloride
CID 66262671
(1S)-N-(4,5-difluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 144562744
N-(4-amino-2-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107000204
3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
CID 63011502
3,5-dichloro-4-(oxolane-2-carbonylamino)benzenesulfonyl chloride
CID 43103226

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride (CID 107002055) is 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)C1CC1(C)C.
What is the InChIKey of 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride?
The InChIKey is SYPGKMOAEVXWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-7-4-8(20(15,18)19)5-10(14)11(7)16-12(17)9-6-13(9,2)3/h4-5,9H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride?
3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride has a molecular weight of 336.24 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 107002055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).