N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide

C16H21N3O4S — CID 110125730

IUPACN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)c1
InChIInChI=1S/C16H21N3O4S/c1-19-10-15(17-11-19)24(21,22)18-13-8-5-9-14(16(13)20)23-12-6-3-2-4-7-12/h2-4,6-7,10-11,13-14,16,18,20H,5,8-9H2,1H3/t13-,14-,16-/m1/s1
InChIKeyOJNRYOFHTWHOPO-IIAWOOMASA-N
MW351.43 g/mol
LogP1.06
Rot. Bonds5

About N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide

N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide (PubChem CID 110125730) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide
PubChem CID110125730
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)c1
InChIInChI=1S/C16H21N3O4S/c1-19-10-15(17-11-19)24(21,22)18-13-8-5-9-14(16(13)20)23-12-6-3-2-4-7-12/h2-4,6-7,10-11,13-14,16,18,20H,5,8-9H2,1H3/t13-,14-,16-/m1/s1
InChIKeyOJNRYOFHTWHOPO-IIAWOOMASA-N
XLogP1.06
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide (CID 110125730) is N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N[C@@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)c1.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is OJNRYOFHTWHOPO-IIAWOOMASA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-19-10-15(17-11-19)24(21,22)18-13-8-5-9-14(16(13)20)23-12-6-3-2-4-7-12/h2-4,6-7,10-11,13-14,16,18,20H,5,8-9H2,1H3/t13-,14-,16-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide?
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 351.43 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 110125730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).