2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride

C12H11Cl2F2NO3S — CID 65370781

IUPAC2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride
SMILESCN(CC1CC1)C(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H11Cl2F2NO3S/c1-17(5-6-2-3-6)12(18)7-4-8(15)10(16)11(9(7)13)21(14,19)20/h4,6H,2-3,5H2,1H3
InChIKeyHXJFGWDHDNBCBD-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.03
Rot. Bonds4

About 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride

2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride (PubChem CID 65370781) has the molecular formula C12H11Cl2F2NO3S and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride
PubChem CID65370781
Molecular FormulaC12H11Cl2F2NO3S
Molecular Weight358.19 g/mol
Exact Mass356.98
IUPAC Name2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride
SMILESCN(CC1CC1)C(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H11Cl2F2NO3S/c1-17(5-6-2-3-6)12(18)7-4-8(15)10(16)11(9(7)13)21(14,19)20/h4,6H,2-3,5H2,1H3
InChIKeyHXJFGWDHDNBCBD-UHFFFAOYSA-N
XLogP3.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[cyclobutylmethyl(methyl)carbamoyl]-4,5-difluorobenzenesulfonyl chloride
CID 62861182
2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371740
2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride
CID 65367815
2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367799
3-[cyclopropylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 61292517
2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
CID 65372891
2-[cyclobutylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 62861010
N-(cyclopropylmethyl)-2,4-difluoro-N-methylbenzamide
CID 94158144
2-chloro-5,6-difluoro-3-[(2-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 65397980
cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65397135
N-(cyclobutylmethyl)-2,5-difluoro-N-methyl-3-sulfamoylbenzamide
CID 65389043
3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100665

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride?
The IUPAC name of 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride (CID 65370781) is 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride is CN(CC1CC1)C(=O)c1cc(F)c(F)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride?
The InChIKey is HXJFGWDHDNBCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F2NO3S/c1-17(5-6-2-3-6)12(18)7-4-8(15)10(16)11(9(7)13)21(14,19)20/h4,6H,2-3,5H2,1H3.
What are the key properties of 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride?
2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride has a molecular weight of 358.19 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 65370781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).