4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide

C14H21N3O5S — CID 86801776

IUPAC4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O5S/c1-15-23(21,22)10-7-8-11(13(9-10)17(19)20)16(2)12-5-3-4-6-14(12)18/h7-9,12,14-15,18H,3-6H2,1-2H3/t12-,14-/m1/s1
InChIKeyAYZBXQSAYLMJBP-TZMCWYRMSA-N
MW343.41 g/mol
LogP1.24
Rot. Bonds5

About 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 86801776) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID86801776
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O5S/c1-15-23(21,22)10-7-8-11(13(9-10)17(19)20)16(2)12-5-3-4-6-14(12)18/h7-9,12,14-15,18H,3-6H2,1-2H3/t12-,14-/m1/s1
InChIKeyAYZBXQSAYLMJBP-TZMCWYRMSA-N
XLogP1.24
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
2-(N,5-dimethyl-2-nitroanilino)cyclohexan-1-ol
CID 102635912
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133344081
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
CID 66081514
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 86801776) is 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is AYZBXQSAYLMJBP-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-15-23(21,22)10-7-8-11(13(9-10)17(19)20)16(2)12-5-3-4-6-14(12)18/h7-9,12,14-15,18H,3-6H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 343.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 86801776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).