(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol

C12H18N2O5S — CID 94797049

IUPAC(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
SMILESCC[C@](C)(O)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-4-12(2,15)8-13-10-6-5-9(20(3,18)19)7-11(10)14(16)17/h5-7,13,15H,4,8H2,1-3H3/t12-/m0/s1
InChIKeySZVYUCJVCKTJOG-LBPRGKRZSA-N
MW302.35 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol

(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol (PubChem CID 94797049) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol.

Molecular Properties

Compound Name(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
PubChem CID94797049
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
SMILESCC[C@](C)(O)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-4-12(2,15)8-13-10-6-5-9(20(3,18)19)7-11(10)14(16)17/h5-7,13,15H,4,8H2,1-3H3/t12-/m0/s1
InChIKeySZVYUCJVCKTJOG-LBPRGKRZSA-N
XLogP1.57
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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

2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
CID 65112999
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
CID 25359434
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol?
The IUPAC name of (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol (CID 94797049) is (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol.
What is the SMILES notation for (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol?
The canonical SMILES for (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol is CC[C@](C)(O)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol?
The InChIKey is SZVYUCJVCKTJOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-4-12(2,15)8-13-10-6-5-9(20(3,18)19)7-11(10)14(16)17/h5-7,13,15H,4,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol?
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol has a molecular weight of 302.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol is sourced from PubChem (CID 94797049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).