4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride

C13H15BrClNO3S — CID 65397831

IUPAC4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
SMILESCCN(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C13H15BrClNO3S/c1-2-16(8-9-3-4-9)13(17)11-7-10(20(15,18)19)5-6-12(11)14/h5-7,9H,2-4,8H2,1H3
InChIKeyHNHCKRHOGNHYHH-UHFFFAOYSA-N
MW380.69 g/mol
LogP3.25
Rot. Bonds5

About 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride

4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65397831) has the molecular formula C13H15BrClNO3S and a molecular weight of 380.69 g/mol. Its IUPAC name is 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
PubChem CID65397831
Molecular FormulaC13H15BrClNO3S
Molecular Weight380.69 g/mol
Exact Mass378.96
IUPAC Name4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
SMILESCCN(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C13H15BrClNO3S/c1-2-16(8-9-3-4-9)13(17)11-7-10(20(15,18)19)5-6-12(11)14/h5-7,9H,2-4,8H2,1H3
InChIKeyHNHCKRHOGNHYHH-UHFFFAOYSA-N
XLogP3.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107396879
2-bromo-N-(cyclobutylmethyl)-N-ethyl-5-sulfanylbenzamide
CID 107402633
2-bromo-N,N-diethyl-5-sulfamoylbenzamide
CID 47101234
4-bromo-3-[cyclopropyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65370250
3-[cyclopropylmethyl(ethyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 65395912
5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride
CID 65396485
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
5-[cyclopropylmethyl(ethyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65367480
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323
4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride
CID 65372268
2-[cyclopropylmethyl(ethyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 63957017
3-[cyclopropylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 61292517

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride (CID 65397831) is 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride is CCN(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is HNHCKRHOGNHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3S/c1-2-16(8-9-3-4-9)13(17)11-7-10(20(15,18)19)5-6-12(11)14/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride?
4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 380.69 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65397831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).