3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol

C13H18N2O5S — CID 103269651

IUPAC3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESCS(=O)(=O)c1ccc(NCC2CCC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(19,20)11-4-5-12(13(7-11)15(17)18)14-8-9-2-3-10(16)6-9/h4-5,7,9-10,14,16H,2-3,6,8H2,1H3
InChIKeyODOKUPPAXJMWKT-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.57
Rot. Bonds5

About 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol

3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 103269651) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID103269651
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESCS(=O)(=O)c1ccc(NCC2CCC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(19,20)11-4-5-12(13(7-11)15(17)18)14-8-9-2-3-10(16)6-9/h4-5,7,9-10,14,16H,2-3,6,8H2,1H3
InChIKeyODOKUPPAXJMWKT-UHFFFAOYSA-N
XLogP1.57
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.57
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

4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269730
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103270306
4-[(2-amino-4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106120085
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106832611
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol (CID 103269651) is 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol is CS(=O)(=O)c1ccc(NCC2CCC(O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is ODOKUPPAXJMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(19,20)11-4-5-12(13(7-11)15(17)18)14-8-9-2-3-10(16)6-9/h4-5,7,9-10,14,16H,2-3,6,8H2,1H3.
What are the key properties of 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol?
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 314.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 103269651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).