(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol

C15H16N2O5S — CID 95317522

IUPAC(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
SMILESCS(=O)(=O)c1ccc(N[C@H](CO)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5S/c1-23(21,22)12-7-8-13(15(9-12)17(19)20)16-14(10-18)11-5-3-2-4-6-11/h2-9,14,16,18H,10H2,1H3/t14-/m1/s1
InChIKeyHVUJTUOTLMCJAX-CQSZACIVSA-N
MW336.37 g/mol
LogP2.14
Rot. Bonds6

About (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol

(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol (PubChem CID 95317522) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
PubChem CID95317522
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
SMILESCS(=O)(=O)c1ccc(N[C@H](CO)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5S/c1-23(21,22)12-7-8-13(15(9-12)17(19)20)16-14(10-18)11-5-3-2-4-6-11/h2-9,14,16,18H,10H2,1H3/t14-/m1/s1
InChIKeyHVUJTUOTLMCJAX-CQSZACIVSA-N
XLogP2.14
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.14
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

2-(2-nitroanilino)-2-phenylethanol
CID 24950496
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95278467
3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
CID 133490789
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
CID 119039811
3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
4-fluoro-N-[(3-methylsulfonylphenyl)-phenylmethyl]-2-nitroaniline
CID 133331978
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol?
The IUPAC name of (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol (CID 95317522) is (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol.
What is the SMILES notation for (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol?
The canonical SMILES for (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol is CS(=O)(=O)c1ccc(N[C@H](CO)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol?
The InChIKey is HVUJTUOTLMCJAX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-23(21,22)12-7-8-13(15(9-12)17(19)20)16-14(10-18)11-5-3-2-4-6-11/h2-9,14,16,18H,10H2,1H3/t14-/m1/s1.
What are the key properties of (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol?
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol has a molecular weight of 336.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol is sourced from PubChem (CID 95317522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).