3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride

C13H15Cl2NO3S — CID 63864539

IUPAC3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride
SMILESCC1CC1CN(C)C(=O)c1c(Cl)cccc1S(=O)(=O)Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-8-6-9(8)7-16(2)13(17)12-10(14)4-3-5-11(12)20(15,18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyNSKISVADCHTRRC-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.00
Rot. Bonds4

About 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride

3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride (PubChem CID 63864539) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride
PubChem CID63864539
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride
SMILESCC1CC1CN(C)C(=O)c1c(Cl)cccc1S(=O)(=O)Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-8-6-9(8)7-16(2)13(17)12-10(14)4-3-5-11(12)20(15,18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyNSKISVADCHTRRC-UHFFFAOYSA-N
XLogP3.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-6-sulfamoylbenzamide
CID 63858500
3-chloro-2-[cyclopropylmethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 63660756
2,4-difluoro-5-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride
CID 65398593
3-chloro-2-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 63660557
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]pyridine-3-carboxamide
CID 81233422
N-methyl-N-[(2-methylcyclopropyl)methyl]-3-sulfamoylbenzamide
CID 55258090
3-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 63879392
2-amino-6-chloro-N-(cyclopropylmethyl)-N-methylbenzamide
CID 63658050
3-chloro-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]-5-sulfamoylbenzamide
CID 107100990
2-benzoyl-3-chlorobenzenesulfonyl chloride
CID 154094187
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride
CID 115559847

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride (CID 63864539) is 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride is CC1CC1CN(C)C(=O)c1c(Cl)cccc1S(=O)(=O)Cl.
What is the InChIKey of 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride?
The InChIKey is NSKISVADCHTRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-8-6-9(8)7-16(2)13(17)12-10(14)4-3-5-11(12)20(15,18)19/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride?
3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride has a molecular weight of 336.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 63864539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).