N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide

C18H22BrNO2S2 — CID 122392271

IUPACN-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CSc2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C18H22BrNO2S2/c1-13(2)17(12-23-18-7-5-4-6-16(18)19)20-24(21,22)15-10-8-14(3)9-11-15/h4-11,13,17,20H,12H2,1-3H3
InChIKeyDPNRDRUIZNMVOM-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.85
Rot. Bonds7

About N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide

N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 122392271) has the molecular formula C18H22BrNO2S2 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID122392271
Molecular FormulaC18H22BrNO2S2
Molecular Weight428.42 g/mol
Exact Mass427.03
IUPAC NameN-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CSc2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C18H22BrNO2S2/c1-13(2)17(12-23-18-7-5-4-6-16(18)19)20-24(21,22)15-10-8-14(3)9-11-15/h4-11,13,17,20H,12H2,1-3H3
InChIKeyDPNRDRUIZNMVOM-UHFFFAOYSA-N
XLogP4.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168090
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
N-[1-(2-bromophenyl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
CID 171590028
1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
CID 122202525
N-[(3S,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3S,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide
CID 162170045
1-(2-bromophenyl)sulfanyl-N-methyl-3-(4-methylphenyl)propan-2-amine
CID 66143104
4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
CID 102085271
2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid
CID 23446079
N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11437252
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 154710736
N-[(2S)-1-(2,6-dibromophenyl)-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 165342128

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide (CID 122392271) is N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CSc2ccccc2Br)C(C)C)cc1.
What is the InChIKey of N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is DPNRDRUIZNMVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2S2/c1-13(2)17(12-23-18-7-5-4-6-16(18)19)20-24(21,22)15-10-8-14(3)9-11-15/h4-11,13,17,20H,12H2,1-3H3.
What are the key properties of N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide?
N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 428.42 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 122392271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).