(2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide

C25H27N3O5S — CID 28537807

IUPAC(2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)c1
InChIInChI=1S/C25H27N3O5S/c1-16-12-18(3)24(19(4)13-16)34(32,33)27-23(14-20-8-6-5-7-9-20)25(29)26-22-15-21(28(30)31)11-10-17(22)2/h5-13,15,23,27H,14H2,1-4H3,(H,26,29)/t23-/m0/s1
InChIKeyRVCGGZYTIJEUMR-QHCPKHFHSA-N
MW481.57 g/mol
LogP4.36
Rot. Bonds8

About (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide

(2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide (PubChem CID 28537807) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
PubChem CID28537807
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name(2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)c1
InChIInChI=1S/C25H27N3O5S/c1-16-12-18(3)24(19(4)13-16)34(32,33)27-23(14-20-8-6-5-7-9-20)25(29)26-22-15-21(28(30)31)11-10-17(22)2/h5-13,15,23,27H,14H2,1-4H3,(H,26,29)/t23-/m0/s1
InChIKeyRVCGGZYTIJEUMR-QHCPKHFHSA-N
XLogP4.36
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-N-(2,5-dimethylphenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537366
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 28542970
(2R)-N-(2,3-dimethylphenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537354
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)-3-phenylpropanamide
CID 43889226
(2R)-N-(4-chloro-2-methylphenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537476
(2S)-N-(4-acetamidophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537725
3-phenyl-N-(2,3,4-trifluorophenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43870719
(2R)-N-tert-butyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646025
(2S)-N-benzyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646044
(2R)-N-(4-chlorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537449
(2S)-3-phenyl-N-prop-2-enyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646026
(2R)-N-(3,4-difluorophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537995

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide (CID 28537807) is (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)c1.
What is the InChIKey of (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The InChIKey is RVCGGZYTIJEUMR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-16-12-18(3)24(19(4)13-16)34(32,33)27-23(14-20-8-6-5-7-9-20)25(29)26-22-15-21(28(30)31)11-10-17(22)2/h5-13,15,23,27H,14H2,1-4H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
(2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide has a molecular weight of 481.57 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 28537807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).