3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide

C12H19BrN2O3S — CID 106119259

IUPAC3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCCC(C)O
InChIInChI=1S/C12H19BrN2O3S/c1-8(16)4-3-5-15-19(17,18)12-7-10(13)6-11(14)9(12)2/h6-8,15-16H,3-5,14H2,1-2H3
InChIKeyYEOFVHCRLXBRBD-UHFFFAOYSA-N
MW351.27 g/mol
LogP1.78
Rot. Bonds6

About 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide

3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide (PubChem CID 106119259) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
PubChem CID106119259
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCCC(C)O
InChIInChI=1S/C12H19BrN2O3S/c1-8(16)4-3-5-15-19(17,18)12-7-10(13)6-11(14)9(12)2/h6-8,15-16H,3-5,14H2,1-2H3
InChIKeyYEOFVHCRLXBRBD-UHFFFAOYSA-N
XLogP1.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
5-amino-N-(4-hydroxypentyl)-2,3-dimethylbenzenesulfonamide
CID 106119263
3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 114380334
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 114380127
3-amino-5-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 114379255
3-amino-5-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzenesulfonamide
CID 114380174
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
N-(4-hydroxypentyl)-2,5-dimethylbenzenesulfonamide
CID 107271098
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274860
3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide
CID 61126637
N-(4-hydroxypentyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 107271218
3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide
CID 107213362

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide (CID 106119259) is 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NCCCC(C)O.
What is the InChIKey of 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide?
The InChIKey is YEOFVHCRLXBRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-8(16)4-3-5-15-19(17,18)12-7-10(13)6-11(14)9(12)2/h6-8,15-16H,3-5,14H2,1-2H3.
What are the key properties of 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106119259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).