5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide

C18H18Br2Cl3NO5S2 — CID 87549933

IUPAC5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide
SMILESO=S(=O)(Cl)c1cc(Br)ccc1Cl.O=S(=O)(NC1CCC(O)CC1)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H15BrClNO3S.C6H3BrCl2O2S/c13-8-1-6-11(14)12(7-8)19(17,18)15-9-2-4-10(16)5-3-9;7-4-1-2-5(8)6(3-4)12(9,10)11/h1,6-7,9-10,15-16H,2-5H2;1-3H
InChIKeyVVPXGNSNKZMCCO-UHFFFAOYSA-N
MW658.65 g/mol
LogP5.71
Rot. Bonds4

About 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide

5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide (PubChem CID 87549933) has the molecular formula C18H18Br2Cl3NO5S2 and a molecular weight of 658.65 g/mol. Its IUPAC name is 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide
PubChem CID87549933
Molecular FormulaC18H18Br2Cl3NO5S2
Molecular Weight658.65 g/mol
Exact Mass654.81
IUPAC Name5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide
SMILESO=S(=O)(Cl)c1cc(Br)ccc1Cl.O=S(=O)(NC1CCC(O)CC1)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H15BrClNO3S.C6H3BrCl2O2S/c13-8-1-6-11(14)12(7-8)19(17,18)15-9-2-4-10(16)5-3-9;7-4-1-2-5(8)6(3-4)12(9,10)11/h1,6-7,9-10,15-16H,2-5H2;1-3H
InChIKeyVVPXGNSNKZMCCO-UHFFFAOYSA-N
XLogP5.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(4-hydroxycyclohexyl)-2-methylbenzenesulfonamide
CID 43392103
5-bromo-2-chloro-N-piperidin-4-ylbenzenesulfonamide
CID 119960783
5-bromo-N-(4-hydroxycyclohexyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 146411611
4-bromo-3-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 134367233
2,5-dichloro-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79111068
2-bromo-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 43417293
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
2,6-dichloro-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 43389462
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
5-bromo-2-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 60660580
5-bromo-2-chloro-N-ethylbenzenesulfonamide
CID 130158590
4-bromo-2-chloro-N-cyclopent-3-en-1-ylbenzenesulfonamide
CID 115695674

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide (CID 87549933) is 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide is O=S(=O)(Cl)c1cc(Br)ccc1Cl.O=S(=O)(NC1CCC(O)CC1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide?
The InChIKey is VVPXGNSNKZMCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3S.C6H3BrCl2O2S/c13-8-1-6-11(14)12(7-8)19(17,18)15-9-2-4-10(16)5-3-9;7-4-1-2-5(8)6(3-4)12(9,10)11/h1,6-7,9-10,15-16H,2-5H2;1-3H.
What are the key properties of 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide?
5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide has a molecular weight of 658.65 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chlorobenzenesulfonyl chloride;5-bromo-2-chloro-N-(4-hydroxycyclohexyl)benzenesulfonamide is sourced from PubChem (CID 87549933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).