1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine

C13H20BrNO2S — CID 64645057

IUPAC1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
SMILESCNC(CS(=O)(=O)c1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H20BrNO2S/c1-13(2,3)12(15-4)9-18(16,17)11-7-5-10(14)6-8-11/h5-8,12,15H,9H2,1-4H3
InChIKeyKKKIEOCKRCNZEM-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.86
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine

1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine (PubChem CID 64645057) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
PubChem CID64645057
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
SMILESCNC(CS(=O)(=O)c1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H20BrNO2S/c1-13(2,3)12(15-4)9-18(16,17)11-7-5-10(14)6-8-11/h5-8,12,15H,9H2,1-4H3
InChIKeyKKKIEOCKRCNZEM-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816
[(2R)-3,3-dimethyl-1-(4-methylphenyl)sulfonylbutan-2-yl]hydrazine
CID 124633956
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 114178076
1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine
CID 114228820
1-bromo-4-(2,2-difluoroethylsulfonyl)benzene
CID 84715319
1-(4-bromophenyl)sulfonylbutan-2-ol
CID 106584994
3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide
CID 120830071
2-(4-bromophenyl)sulfonyl-N-methylethanamine
CID 60641137
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
N-[2-(4-bromophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 102672211
1-bromo-4-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014193
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine (CID 64645057) is 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine is CNC(CS(=O)(=O)c1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine?
The InChIKey is KKKIEOCKRCNZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-13(2,3)12(15-4)9-18(16,17)11-7-5-10(14)6-8-11/h5-8,12,15H,9H2,1-4H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine?
1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine has a molecular weight of 334.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 64645057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).