4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide

C17H20BrNO3S — CID 99973102

IUPAC4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H20BrNO3S/c1-13(2)19(12-14-4-8-16(22-3)9-5-14)23(20,21)17-10-6-15(18)7-11-17/h4-11,13H,12H2,1-3H3
InChIKeyGQZPPXNCNCWRPK-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.06
Rot. Bonds6

About 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide

4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 99973102) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID99973102
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H20BrNO3S/c1-13(2)19(12-14-4-8-16(22-3)9-5-14)23(20,21)17-10-6-15(18)7-11-17/h4-11,13H,12H2,1-3H3
InChIKeyGQZPPXNCNCWRPK-UHFFFAOYSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385
N-(3-bromopropyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 80672135
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
N-benzyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 22711666
[(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate
CID 23844165
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126064644
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
6-chloro-N-(2-deuteriopropan-2-yl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
CID 87129670
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 21310857

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide (CID 99973102) is 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide is COc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is GQZPPXNCNCWRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-13(2)19(12-14-4-8-16(22-3)9-5-14)23(20,21)17-10-6-15(18)7-11-17/h4-11,13H,12H2,1-3H3.
What are the key properties of 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide?
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 398.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 99973102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).