4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride

C12H13BrClNO3S — CID 65397188

IUPAC4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride
SMILESCC1(C)CC1NC(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO3S/c1-12(2)6-10(12)15-11(16)8-5-7(19(14,17)18)3-4-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16)
InChIKeyFFSGEUNTFGNRPI-UHFFFAOYSA-N
MW366.66 g/mol
LogP2.90
Rot. Bonds3

About 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride

4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65397188) has the molecular formula C12H13BrClNO3S and a molecular weight of 366.66 g/mol. Its IUPAC name is 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride
PubChem CID65397188
Molecular FormulaC12H13BrClNO3S
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC Name4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride
SMILESCC1(C)CC1NC(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO3S/c1-12(2)6-10(12)15-11(16)8-5-7(19(14,17)18)3-4-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16)
InChIKeyFFSGEUNTFGNRPI-UHFFFAOYSA-N
XLogP2.90
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-(2,2-dimethylcyclopropyl)benzamide
CID 103882627
4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide
CID 107027442
2-amino-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 62510402
2-bromo-N-(2,2-dimethylcyclopropyl)-5-fluoro-3-sulfamoylbenzamide
CID 63932506
5-chloro-N-(2,2-dimethylcyclopropyl)-2-fluorobenzamide
CID 61217679
4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65370814
3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide
CID 79466662
2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide
CID 129381319
2,5-dibromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114629951
2-chloro-N-(2,2-dimethylcyclopropyl)-4-fluoro-5-sulfamoylbenzamide
CID 65387287
4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65397831
4-chloro-3-(cyclopentylcarbamoyl)benzenesulfonyl chloride
CID 65368103

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride (CID 65397188) is 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride is CC1(C)CC1NC(=O)c1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is FFSGEUNTFGNRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3S/c1-12(2)6-10(12)15-11(16)8-5-7(19(14,17)18)3-4-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride?
4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 366.66 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2,2-dimethylcyclopropyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65397188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).