[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol

C14H20N2O5S — CID 133414417

IUPAC[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
SMILESCS(=O)(=O)c1cccc(NC2CCC(CO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5S/c1-22(20,21)13-4-2-3-12(14(13)16(18)19)15-11-7-5-10(9-17)6-8-11/h2-4,10-11,15,17H,5-9H2,1H3
InChIKeyBUSZWANMXOROGB-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.96
Rot. Bonds5

About [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol

[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol (PubChem CID 133414417) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol.

Molecular Properties

Compound Name[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
PubChem CID133414417
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
SMILESCS(=O)(=O)c1cccc(NC2CCC(CO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5S/c1-22(20,21)13-4-2-3-12(14(13)16(18)19)15-11-7-5-10(9-17)6-8-11/h2-4,10-11,15,17H,5-9H2,1H3
InChIKeyBUSZWANMXOROGB-UHFFFAOYSA-N
XLogP1.96
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.96
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-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
CID 133414301
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
CID 133432584
1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine
CID 80780765
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103875597
1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133413807
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol?
The IUPAC name of [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol (CID 133414417) is [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol.
What is the SMILES notation for [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol?
The canonical SMILES for [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol is CS(=O)(=O)c1cccc(NC2CCC(CO)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol?
The InChIKey is BUSZWANMXOROGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-22(20,21)13-4-2-3-12(14(13)16(18)19)15-11-7-5-10(9-17)6-8-11/h2-4,10-11,15,17H,5-9H2,1H3.
What are the key properties of [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol?
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol has a molecular weight of 328.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol is sourced from PubChem (CID 133414417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).