3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide

C13H19ClN2O3S — CID 107213453

IUPAC3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)cc(N)c1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-8-6-9(7-10(15)13(8)14)20(18,19)16-11-4-2-3-5-12(11)17/h6-7,11-12,16-17H,2-5,15H2,1H3/t11-,12-/m0/s1
InChIKeyALNIPUFDTBDCKA-RYUDHWBXSA-N
MW318.83 g/mol
LogP1.81
Rot. Bonds3

About 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide

3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide (PubChem CID 107213453) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide
PubChem CID107213453
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)cc(N)c1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-8-6-9(7-10(15)13(8)14)20(18,19)16-11-4-2-3-5-12(11)17/h6-7,11-12,16-17H,2-5,15H2,1H3/t11-,12-/m0/s1
InChIKeyALNIPUFDTBDCKA-RYUDHWBXSA-N
XLogP1.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide
CID 107213615
3-amino-4-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 107213563
3-amino-4-bromo-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 115329229
3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide
CID 107213471
2-amino-N-(2-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 55063930
4-amino-3-fluoro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 82844106
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzenesulfonamide
CID 107213448
4-amino-3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 107213611
6-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dimethylbenzenesulfonamide
CID 107213458
4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide
CID 106833631
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxy-4-methylbenzenesulfonamide
CID 107213489
3-amino-4-fluoro-5-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 115421698

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide (CID 107213453) is 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)cc(N)c1Cl.
What is the InChIKey of 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide?
The InChIKey is ALNIPUFDTBDCKA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-8-6-9(7-10(15)13(8)14)20(18,19)16-11-4-2-3-5-12(11)17/h6-7,11-12,16-17H,2-5,15H2,1H3/t11-,12-/m0/s1.
What are the key properties of 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide?
3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide has a molecular weight of 318.83 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 107213453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).