(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide

C17H18ClN3O5S — CID 126413908

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O5S/c1-11-4-7-15(21(23)24)10-16(11)19-17(22)12(2)20(27(3,25)26)14-8-5-13(18)6-9-14/h4-10,12H,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyHYSGRCCJSWHRQF-LBPRGKRZSA-N
MW411.87 g/mol
LogP3.35
Rot. Bonds6

About (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 126413908) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID126413908
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O5S/c1-11-4-7-15(21(23)24)10-16(11)19-17(22)12(2)20(27(3,25)26)14-8-5-13(18)6-9-14/h4-10,12H,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyHYSGRCCJSWHRQF-LBPRGKRZSA-N
XLogP3.35
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.35
H-Bond Donors ≤ 51
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

2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132660136
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248741
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 41032124
N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132670055
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2240637
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132673464
N-(5-chloro-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2913752
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 132668718
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132671327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide (CID 126413908) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is HYSGRCCJSWHRQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-11-4-7-15(21(23)24)10-16(11)19-17(22)12(2)20(27(3,25)26)14-8-5-13(18)6-9-14/h4-10,12H,1-3H3,(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 411.87 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 126413908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).