2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride

C11H13BrClNO4S — CID 65368304

IUPAC2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCNC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H13BrClNO4S/c1-18-6-2-5-14-11(15)8-3-4-9(12)10(7-8)19(13,16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyDOIOJXMEMGKFHM-UHFFFAOYSA-N
MW370.65 g/mol
LogP2.14
Rot. Bonds6

About 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride

2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368304) has the molecular formula C11H13BrClNO4S and a molecular weight of 370.65 g/mol. Its IUPAC name is 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368304
Molecular FormulaC11H13BrClNO4S
Molecular Weight370.65 g/mol
Exact Mass368.94
IUPAC Name2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCNC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H13BrClNO4S/c1-18-6-2-5-14-11(15)8-3-4-9(12)10(7-8)19(13,16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyDOIOJXMEMGKFHM-UHFFFAOYSA-N
XLogP2.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367566
2-ethyl-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397363
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
2-ethyl-5-(2-methoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65368607
4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368260
4-amino-3-bromo-N-(3-methoxypropyl)benzamide
CID 54850356
2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397171
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
2-bromo-5-(2,3,3-trimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 83145232
3-(ethylsulfamoyl)-4-methoxy-N-(3-methoxypropyl)benzamide
CID 45373616
4-bromo-3-fluoro-N-(5-methoxypentyl)benzamide
CID 113228456
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride (CID 65368304) is 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride is COCCCNC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is DOIOJXMEMGKFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO4S/c1-18-6-2-5-14-11(15)8-3-4-9(12)10(7-8)19(13,16)17/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 370.65 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).