3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide

C15H12BrClN2O4S — CID 31777718

IUPAC3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C15H12BrClN2O4S/c1-22-15-13(16)8-10(17)9-14(15)24(20,21)19-11-2-4-12(5-3-11)23-7-6-18/h2-5,8-9,19H,7H2,1H3
InChIKeySDZRTQXNVYVHRA-UHFFFAOYSA-N
MW431.70 g/mol
LogP3.81
Rot. Bonds6

About 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide

3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide (PubChem CID 31777718) has the molecular formula C15H12BrClN2O4S and a molecular weight of 431.70 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide
PubChem CID31777718
Molecular FormulaC15H12BrClN2O4S
Molecular Weight431.70 g/mol
Exact Mass429.94
IUPAC Name3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C15H12BrClN2O4S/c1-22-15-13(16)8-10(17)9-14(15)24(20,21)19-11-2-4-12(5-3-11)23-7-6-18/h2-5,8-9,19H,7H2,1H3
InChIKeySDZRTQXNVYVHRA-UHFFFAOYSA-N
XLogP3.81
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.70
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-(cyanomethoxy)phenyl]-4-methylbenzenesulfonamide
CID 32675605
3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944139
1-chloro-N-[4-(cyanomethoxy)phenyl]methanesulfonamide
CID 63664967
methyl 2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 43423225
N-[4-(cyanomethoxy)phenyl]propane-1-sulfonamide
CID 43242609
3-bromo-5-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 60534190
3-bromo-5-chloro-N-(1-hydroxypropan-2-yl)-2-methoxybenzenesulfonamide
CID 43502221
3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
CID 55995395
N-[4-(cyanomethoxy)phenyl]-2-methylpropane-1-sulfonamide
CID 62997815
3-bromo-5-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 55544609
4-(3-chloropropyl)-N-[4-(cyanomethoxy)phenyl]benzenesulfonamide
CID 60621668
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide (CID 31777718) is 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc(OCC#N)cc1.
What is the InChIKey of 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide?
The InChIKey is SDZRTQXNVYVHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O4S/c1-22-15-13(16)8-10(17)9-14(15)24(20,21)19-11-2-4-12(5-3-11)23-7-6-18/h2-5,8-9,19H,7H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide?
3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide has a molecular weight of 431.70 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[4-(cyanomethoxy)phenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 31777718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).