5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide

C13H19BrN2O4S — CID 107213517

IUPAC5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H19BrN2O4S/c1-20-12-6-8(14)9(15)7-13(12)21(18,19)16-10-4-2-3-5-11(10)17/h6-7,10-11,16-17H,2-5,15H2,1H3/t10-,11-/m0/s1
InChIKeyASAGMALMSBLXTL-QWRGUYRKSA-N
MW379.28 g/mol
LogP1.62
Rot. Bonds4

About 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide

5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide (PubChem CID 107213517) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide
PubChem CID107213517
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H19BrN2O4S/c1-20-12-6-8(14)9(15)7-13(12)21(18,19)16-10-4-2-3-5-11(10)17/h6-7,10-11,16-17H,2-5,15H2,1H3/t10-,11-/m0/s1
InChIKeyASAGMALMSBLXTL-QWRGUYRKSA-N
XLogP1.62
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 ≤ 51.62
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-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxy-4-methylbenzenesulfonamide
CID 107213489
5-amino-N-(2-hydroxycyclohexyl)-2-methoxy-4-methylbenzenesulfonamide
CID 79962251
5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide
CID 81414164
5-amino-4-bromo-2-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 81397159
3-bromo-N-(2-hydroxycyclohexyl)-4-methoxybenzenesulfonamide
CID 62359246
5-amino-4-bromo-N-(1-cyclopropylethyl)-2-methoxybenzenesulfonamide
CID 81413597
5-amino-2,4-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 107213623
5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide
CID 81414494
5-amino-2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide
CID 107213615
5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 81414086
5-amino-4-bromo-2-methoxy-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181148
3-amino-4-bromo-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 115329229

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide (CID 107213517) is 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide?
The InChIKey is ASAGMALMSBLXTL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-20-12-6-8(14)9(15)7-13(12)21(18,19)16-10-4-2-3-5-11(10)17/h6-7,10-11,16-17H,2-5,15H2,1H3/t10-,11-/m0/s1.
What are the key properties of 5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide?
5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 1.62, 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-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 107213517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).