N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide

C16H18BrNO3S — CID 37497105

IUPACN-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(Br)cc2)cc1C
InChIInChI=1S/C16H18BrNO3S/c1-12-10-15(8-9-16(12)21-3)22(19,20)18(2)11-13-4-6-14(17)7-5-13/h4-10H,11H2,1-3H3
InChIKeyQTCAITIJAVQGTF-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.59
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide

N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide (PubChem CID 37497105) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
PubChem CID37497105
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC NameN-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(Br)cc2)cc1C
InChIInChI=1S/C16H18BrNO3S/c1-12-10-15(8-9-16(12)21-3)22(19,20)18(2)11-13-4-6-14(17)7-5-13/h4-10H,11H2,1-3H3
InChIKeyQTCAITIJAVQGTF-UHFFFAOYSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 5128990
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide
CID 30329611
4-bromo-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697185
N-benzyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 3504330
N-[(4-bromophenyl)methyl]-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 7937766
3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105920
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
4-bromo-N-[(3,4-difluorophenyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 24679086
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39631584

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide (CID 37497105) is N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2ccc(Br)cc2)cc1C.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide?
The InChIKey is QTCAITIJAVQGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-12-10-15(8-9-16(12)21-3)22(19,20)18(2)11-13-4-6-14(17)7-5-13/h4-10H,11H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide?
N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide has a molecular weight of 384.30 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 37497105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).