2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol

C18H27N3O5S — CID 133414492

IUPAC2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
SMILESCS(=O)(=O)c1cccc(NC2CCN(C3CCCCC3O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O5S/c1-27(25,26)17-8-4-5-14(18(17)21(23)24)19-13-9-11-20(12-10-13)15-6-2-3-7-16(15)22/h4-5,8,13,15-16,19,22H,2-3,6-7,9-12H2,1H3
InChIKeyGTFSSQJZJQMRPI-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.18
Rot. Bonds5

About 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol

2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol (PubChem CID 133414492) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
PubChem CID133414492
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
SMILESCS(=O)(=O)c1cccc(NC2CCN(C3CCCCC3O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O5S/c1-27(25,26)17-8-4-5-14(18(17)21(23)24)19-13-9-11-20(12-10-13)15-6-2-3-7-16(15)22/h4-5,8,13,15-16,19,22H,2-3,6-7,9-12H2,1H3
InChIKeyGTFSSQJZJQMRPI-UHFFFAOYSA-N
XLogP2.18
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
(4-methylphenyl)-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]methanone
CID 133432584
1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133413807
1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414404
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
CID 133414052
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
CID 133414301
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol (CID 133414492) is 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol is CS(=O)(=O)c1cccc(NC2CCN(C3CCCCC3O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?
The InChIKey is GTFSSQJZJQMRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-27(25,26)17-8-4-5-14(18(17)21(23)24)19-13-9-11-20(12-10-13)15-6-2-3-7-16(15)22/h4-5,8,13,15-16,19,22H,2-3,6-7,9-12H2,1H3.
What are the key properties of 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol has a molecular weight of 397.50 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 133414492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).