3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol

C17H19BrN2O5S — CID 119039811

IUPAC3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
SMILESCC(CO)C(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O5S/c1-11(10-21)17(12-3-5-13(18)6-4-12)19-15-8-7-14(26(2,24)25)9-16(15)20(22)23/h3-9,11,17,19,21H,10H2,1-2H3
InChIKeyLSVLFQFREFZWBT-UHFFFAOYSA-N
MW443.32 g/mol
LogP3.54
Rot. Bonds7

About 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol

3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol (PubChem CID 119039811) has the molecular formula C17H19BrN2O5S and a molecular weight of 443.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
PubChem CID119039811
Molecular FormulaC17H19BrN2O5S
Molecular Weight443.32 g/mol
Exact Mass442.02
IUPAC Name3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
SMILESCC(CO)C(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O5S/c1-11(10-21)17(12-3-5-13(18)6-4-12)19-15-8-7-14(26(2,24)25)9-16(15)20(22)23/h3-9,11,17,19,21H,10H2,1-2H3
InChIKeyLSVLFQFREFZWBT-UHFFFAOYSA-N
XLogP3.54
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.54
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

(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
CID 133388157
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
CID 133490789
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol (CID 119039811) is 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol is CC(CO)C(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol?
The InChIKey is LSVLFQFREFZWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5S/c1-11(10-21)17(12-3-5-13(18)6-4-12)19-15-8-7-14(26(2,24)25)9-16(15)20(22)23/h3-9,11,17,19,21H,10H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol?
3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol has a molecular weight of 443.32 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 119039811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).