4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol

C12H18N2O5S — CID 133412343

IUPAC4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
SMILESCC(CCCO)Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O5S/c1-9(4-3-7-15)13-10-5-6-11(14(16)17)12(8-10)20(2,18)19/h5-6,8-9,13,15H,3-4,7H2,1-2H3
InChIKeyUMPPQOYEKQZCBV-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.57
Rot. Bonds7

About 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol

4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol (PubChem CID 133412343) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
PubChem CID133412343
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol
SMILESCC(CCCO)Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O5S/c1-9(4-3-7-15)13-10-5-6-11(14(16)17)12(8-10)20(2,18)19/h5-6,8-9,13,15H,3-4,7H2,1-2H3
InChIKeyUMPPQOYEKQZCBV-UHFFFAOYSA-N
XLogP1.57
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
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

N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline
CID 133401588
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
4-[5-(hydroxymethyl)-2-nitroanilino]pentan-1-ol
CID 133438314
3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
CID 70138520
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133416873
4-(4-ethyl-3-fluoroanilino)pentan-1-ol
CID 115976008
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol?
The IUPAC name of 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol (CID 133412343) is 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol.
What is the SMILES notation for 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol?
The canonical SMILES for 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol is CC(CCCO)Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol?
The InChIKey is UMPPQOYEKQZCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9(4-3-7-15)13-10-5-6-11(14(16)17)12(8-10)20(2,18)19/h5-6,8-9,13,15H,3-4,7H2,1-2H3.
What are the key properties of 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol?
4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol has a molecular weight of 302.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonyl-4-nitroanilino)pentan-1-ol is sourced from PubChem (CID 133412343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).