2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride

C14H17BrClNO3S — CID 62586848

IUPAC2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)c(Br)c1)C1CCCCCC1
InChIInChI=1S/C14H17BrClNO3S/c15-12-9-11(7-8-13(12)21(16,19)20)17-14(18)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,17,18)
InChIKeyHMYJWAFEZGKANM-UHFFFAOYSA-N
MW394.72 g/mol
LogP4.29
Rot. Bonds3

About 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride

2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride (PubChem CID 62586848) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride
PubChem CID62586848
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)c(Br)c1)C1CCCCCC1
InChIInChI=1S/C14H17BrClNO3S/c15-12-9-11(7-8-13(12)21(16,19)20)17-14(18)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,17,18)
InChIKeyHMYJWAFEZGKANM-UHFFFAOYSA-N
XLogP4.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(2-methylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
CID 107176182
2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
CID 107176181
N-(4-amino-3-bromophenyl)cycloheptanecarboxamide
CID 82861556
N-(4-amino-3-bromophenyl)cyclohexanecarboxamide
CID 82861844
N-(3-amino-4-bromophenyl)cyclohexanecarboxamide
CID 79767895
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
N-(3-sulfamoylphenyl)cycloheptanecarboxamide
CID 62590757
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-(3-chloro-4-iodophenyl)cyclohexanecarboxamide
CID 166607238
2-fluoro-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906523

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride (CID 62586848) is 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride is O=C(Nc1ccc(S(=O)(=O)Cl)c(Br)c1)C1CCCCCC1.
What is the InChIKey of 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride?
The InChIKey is HMYJWAFEZGKANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c15-12-9-11(7-8-13(12)21(16,19)20)17-14(18)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,17,18).
What are the key properties of 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride?
2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 62586848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).