5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide

C13H20BrNO3S — CID 61042574

IUPAC5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)N(CCCO)C(C)C
InChIInChI=1S/C13H20BrNO3S/c1-10(2)15(7-4-8-16)19(17,18)13-9-12(14)6-5-11(13)3/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyCVXUDSVOEIEQLL-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.54
Rot. Bonds6

About 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide

5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 61042574) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID61042574
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)N(CCCO)C(C)C
InChIInChI=1S/C13H20BrNO3S/c1-10(2)15(7-4-8-16)19(17,18)13-9-12(14)6-5-11(13)3/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyCVXUDSVOEIEQLL-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide
CID 80672347
4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60828454
3-(5-bromo-2-methylphenyl)sulfonylpropan-1-ol
CID 116853238
5-bromo-N-(2-hydroxypropyl)-N,2-dimethylbenzenesulfonamide
CID 62334094
5-bromo-2-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 63420895
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 43574659
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
N-(3-hydroxypropyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 54916342
4-amino-2-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577739
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166
5-bromo-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzenesulfonamide
CID 79386697

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide (CID 61042574) is 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)N(CCCO)C(C)C.
What is the InChIKey of 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is CVXUDSVOEIEQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-10(2)15(7-4-8-16)19(17,18)13-9-12(14)6-5-11(13)3/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 61042574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).