N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide

C16H19BrN2O3S — CID 118079189

IUPACN-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2N[C@@H](C)CO)cc1
InChIInChI=1S/C16H19BrN2O3S/c1-11-3-6-14(7-4-11)23(21,22)19-16-9-13(17)5-8-15(16)18-12(2)10-20/h3-9,12,18-20H,10H2,1-2H3/t12-/m0/s1
InChIKeyMWQAUYOVDKBSIR-LBPRGKRZSA-N
MW399.31 g/mol
LogP3.35
Rot. Bonds6

About N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide

N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 118079189) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
PubChem CID118079189
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC NameN-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2N[C@@H](C)CO)cc1
InChIInChI=1S/C16H19BrN2O3S/c1-11-3-6-14(7-4-11)23(21,22)19-16-9-13(17)5-8-15(16)18-12(2)10-20/h3-9,12,18-20H,10H2,1-2H3/t12-/m0/s1
InChIKeyMWQAUYOVDKBSIR-LBPRGKRZSA-N
XLogP3.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-ethylphenyl)-4-methylbenzenesulfonamide
CID 169372007
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
2-(2,4-dimethylanilino)propan-1-ol
CID 130502576
4-[(4-bromophenyl)sulfonylamino]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 1312782
N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
CID 114259559
4-butan-2-yl-N-(2,4-dibromophenyl)benzenesulfonamide
CID 22773581
N-[4-(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3,4-dimethylbenzenesulfonamide
CID 144649563
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 43877132
(2R)-N-(4-bromo-2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 41331452

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide (CID 118079189) is N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2N[C@@H](C)CO)cc1.
What is the InChIKey of N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is MWQAUYOVDKBSIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-11-3-6-14(7-4-11)23(21,22)19-16-9-13(17)5-8-15(16)18-12(2)10-20/h3-9,12,18-20H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide?
N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 399.31 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[[(2S)-1-hydroxypropan-2-yl]amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118079189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).