3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide

C15H24N2O3S — CID 107213471

IUPAC3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)c1C
InChIInChI=1S/C15H24N2O3S/c1-9-8-12(16)11(3)15(10(9)2)21(19,20)17-13-6-4-5-7-14(13)18/h8,13-14,17-18H,4-7,16H2,1-3H3/t13-,14-/m0/s1
InChIKeyIODJXJBXLPYNQS-KBPBESRZSA-N
MW312.44 g/mol
LogP1.78
Rot. Bonds3

About 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide

3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide (PubChem CID 107213471) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide
PubChem CID107213471
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)c1C
InChIInChI=1S/C15H24N2O3S/c1-9-8-12(16)11(3)15(10(9)2)21(19,20)17-13-6-4-5-7-14(13)18/h8,13-14,17-18H,4-7,16H2,1-3H3/t13-,14-/m0/s1
InChIKeyIODJXJBXLPYNQS-KBPBESRZSA-N
XLogP1.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.78
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

6-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dimethylbenzenesulfonamide
CID 107213458
3-amino-2,5,6-trimethyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 106504779
3-amino-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106503553
N-[(1S,2S)-2-hydroxycyclohexyl]-2,4,6-trimethylbenzenesulfonamide
CID 104953218
2-amino-N-(2-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 55063930
5-amino-2-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide
CID 107213615
2-amino-4,6-dibromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 107213586
3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide
CID 107213453
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzenesulfonamide
CID 107213448
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxy-4-methylbenzenesulfonamide
CID 107213489
5-amino-N-(2-hydroxycyclohexyl)-2-methoxy-4-methylbenzenesulfonamide
CID 79962251
3-amino-N-cyclohex-3-en-1-yl-2,5,6-trimethylbenzenesulfonamide
CID 106505035

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide (CID 107213471) is 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)c1C.
What is the InChIKey of 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide?
The InChIKey is IODJXJBXLPYNQS-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-9-8-12(16)11(3)15(10(9)2)21(19,20)17-13-6-4-5-7-14(13)18/h8,13-14,17-18H,4-7,16H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide?
3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide has a molecular weight of 312.44 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,5,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 107213471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).