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

C15H22N2O5S — CID 51102010

IUPAC3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H22N2O5S/c1-11-4-3-7-15(18,9-11)10-16-13-6-5-12(23(2,21)22)8-14(13)17(19)20/h5-6,8,11,16,18H,3-4,7,9-10H2,1-2H3
InChIKeyADWOCCRXHFKPNT-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.35
Rot. Bonds5

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

3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 51102010) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID51102010
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H22N2O5S/c1-11-4-3-7-15(18,9-11)10-16-13-6-5-12(23(2,21)22)8-14(13)17(19)20/h5-6,8,11,16,18H,3-4,7,9-10H2,1-2H3
InChIKeyADWOCCRXHFKPNT-UHFFFAOYSA-N
XLogP2.35
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.35
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

1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 62897429
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66095960
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide
CID 79466710
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol (CID 51102010) is 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol is CC1CCCC(O)(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is ADWOCCRXHFKPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-11-4-3-7-15(18,9-11)10-16-13-6-5-12(23(2,21)22)8-14(13)17(19)20/h5-6,8,11,16,18H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol?
3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 342.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 51102010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).