2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride

C12H12Cl3NO3S — CID 113464233

IUPAC2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride
SMILESCC1CC1CNC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H12Cl3NO3S/c1-6-2-7(6)5-16-12(17)9-3-8(13)4-10(11(9)14)20(15,18)19/h3-4,6-7H,2,5H2,1H3,(H,16,17)
InChIKeyXKAFPFYYVLJDGP-UHFFFAOYSA-N
MW356.66 g/mol
LogP3.31
Rot. Bonds4

About 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride

2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride (PubChem CID 113464233) has the molecular formula C12H12Cl3NO3S and a molecular weight of 356.66 g/mol. Its IUPAC name is 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride
PubChem CID113464233
Molecular FormulaC12H12Cl3NO3S
Molecular Weight356.66 g/mol
Exact Mass354.96
IUPAC Name2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride
SMILESCC1CC1CNC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H12Cl3NO3S/c1-6-2-7(6)5-16-12(17)9-3-8(13)4-10(11(9)14)20(15,18)19/h3-4,6-7H,2,5H2,1H3,(H,16,17)
InChIKeyXKAFPFYYVLJDGP-UHFFFAOYSA-N
XLogP3.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-3-(2,3-dimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396321
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
2,5-dichloro-3-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65367156
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
2,5-dichloro-N-[(2-methylcyclopropyl)methyl]pyridine-4-carboxamide
CID 114918866
5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396644
cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 66324019
5-chloro-N-(cyclopropylmethyl)-2-methyl-3-sulfamoylbenzamide
CID 82890908
2-fluoro-N-[(2-methylcyclopropyl)methyl]-5-sulfanylbenzamide
CID 107035038
2-methyl-5-[(2-methylcyclopentyl)methylcarbamoyl]thiophene-3-sulfonyl chloride
CID 107421002
4-fluoro-N-[(2-methylcyclopropyl)methyl]-3-sulfamoylbenzamide
CID 115590000
5-chloro-N-(cyclopentylmethyl)-2-fluoro-3-sulfamoylbenzamide
CID 65388548

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride?
The IUPAC name of 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride (CID 113464233) is 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride is CC1CC1CNC(=O)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride?
The InChIKey is XKAFPFYYVLJDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO3S/c1-6-2-7(6)5-16-12(17)9-3-8(13)4-10(11(9)14)20(15,18)19/h3-4,6-7H,2,5H2,1H3,(H,16,17).
What are the key properties of 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride?
2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride has a molecular weight of 356.66 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[(2-methylcyclopropyl)methylcarbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 113464233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).