5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide

C13H19BrN2O4S — CID 114625964

IUPAC5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NCC1(O)CCOCC1
InChIInChI=1S/C13H19BrN2O4S/c1-9-6-10(14)11(15)7-12(9)21(18,19)16-8-13(17)2-4-20-5-3-13/h6-7,16-17H,2-5,8,15H2,1H3
InChIKeyUCBNYNWGNWZWGE-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.16
Rot. Bonds4

About 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide

5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 114625964) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID114625964
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NCC1(O)CCOCC1
InChIInChI=1S/C13H19BrN2O4S/c1-9-6-10(14)11(15)7-12(9)21(18,19)16-8-13(17)2-4-20-5-3-13/h6-7,16-17H,2-5,8,15H2,1H3
InChIKeyUCBNYNWGNWZWGE-UHFFFAOYSA-N
XLogP1.16
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-bromo-N-[(1-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 114626267
5-amino-4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 114625986
5-amino-4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 116530422
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-5-methylbenzenesulfonamide
CID 56765216
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylthiophene-2-sulfonamide
CID 81130918
3-amino-5-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103051842
4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099294
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103834264
4-amino-N-[(1-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 65102885
5-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 104758588
5-[(4-hydroxyoxan-4-yl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 81133871
4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65123279

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide (CID 114625964) is 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)NCC1(O)CCOCC1.
What is the InChIKey of 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is UCBNYNWGNWZWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-9-6-10(14)11(15)7-12(9)21(18,19)16-8-13(17)2-4-20-5-3-13/h6-7,16-17H,2-5,8,15H2,1H3.
What are the key properties of 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 114625964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).