1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol

C16H18N2O5S — CID 133414004

IUPAC1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
SMILESCC(O)(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H18N2O5S/c1-16(19,12-7-4-3-5-8-12)11-17-13-9-6-10-14(24(2,22)23)15(13)18(20)21/h3-10,17,19H,11H2,1-2H3
InChIKeyNHZBVCGGGGEPSK-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.32
Rot. Bonds6

About 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol

1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol (PubChem CID 133414004) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
PubChem CID133414004
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
SMILESCC(O)(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H18N2O5S/c1-16(19,12-7-4-3-5-8-12)11-17-13-9-6-10-14(24(2,22)23)15(13)18(20)21/h3-10,17,19H,11H2,1-2H3
InChIKeyNHZBVCGGGGEPSK-UHFFFAOYSA-N
XLogP2.32
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.32
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-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol
CID 133414129
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
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
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
3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
CID 133393270
[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
CID 133414551
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
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol?
The IUPAC name of 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol (CID 133414004) is 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol.
What is the SMILES notation for 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol?
The canonical SMILES for 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol is CC(O)(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol?
The InChIKey is NHZBVCGGGGEPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-16(19,12-7-4-3-5-8-12)11-17-13-9-6-10-14(24(2,22)23)15(13)18(20)21/h3-10,17,19H,11H2,1-2H3.
What are the key properties of 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol?
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol has a molecular weight of 350.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol is sourced from PubChem (CID 133414004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).