1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol

C14H16N2O5S2 — CID 133414129

IUPAC1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol
SMILESCC(O)(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C14H16N2O5S2/c1-14(17,10-6-7-22-8-10)9-15-11-4-3-5-12(23(2,20)21)13(11)16(18)19/h3-8,15,17H,9H2,1-2H3
InChIKeyBIKBKRSAFDYACC-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.38
Rot. Bonds6

About 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol

1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol (PubChem CID 133414129) has the molecular formula C14H16N2O5S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol
PubChem CID133414129
Molecular FormulaC14H16N2O5S2
Molecular Weight356.43 g/mol
Exact Mass356.05
IUPAC Name1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol
SMILESCC(O)(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C14H16N2O5S2/c1-14(17,10-6-7-22-8-10)9-15-11-4-3-5-12(23(2,20)21)13(11)16(18)19/h3-8,15,17H,9H2,1-2H3
InChIKeyBIKBKRSAFDYACC-UHFFFAOYSA-N
XLogP2.38
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.38
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'}

Analyze 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol
CID 133414140
1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol
CID 133437952
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol?
The IUPAC name of 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol (CID 133414129) is 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol.
What is the SMILES notation for 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol?
The canonical SMILES for 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol is CC(O)(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1ccsc1.
What is the InChIKey of 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol?
The InChIKey is BIKBKRSAFDYACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S2/c1-14(17,10-6-7-22-8-10)9-15-11-4-3-5-12(23(2,20)21)13(11)16(18)19/h3-8,15,17H,9H2,1-2H3.
What are the key properties of 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol?
1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol has a molecular weight of 356.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol is sourced from PubChem (CID 133414129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).