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

C17H18ClN3O6S — CID 1243350

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O6S/c1-11(20(28(3,25)26)13-6-4-12(18)5-7-13)17(22)19-15-10-14(21(23)24)8-9-16(15)27-2/h4-11H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyYIQUPVNRKHGNII-NSHDSACASA-N
MW427.87 g/mol
LogP3.05
Rot. Bonds7

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

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 1243350) has the molecular formula C17H18ClN3O6S and a molecular weight of 427.87 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID1243350
Molecular FormulaC17H18ClN3O6S
Molecular Weight427.87 g/mol
Exact Mass427.06
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O6S/c1-11(20(28(3,25)26)13-6-4-12(18)5-7-13)17(22)19-15-10-14(21(23)24)8-9-16(15)27-2/h4-11H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyYIQUPVNRKHGNII-NSHDSACASA-N
XLogP3.05
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 132668718
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2240637
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 126413908
(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-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1311949
(2S)-N-(2,5-dimethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998674
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132671327
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132660136
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
CID 41178529
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide (CID 1243350) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([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-methoxy-5-nitrophenyl)propanamide?
The InChIKey is YIQUPVNRKHGNII-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN3O6S/c1-11(20(28(3,25)26)13-6-4-12(18)5-7-13)17(22)19-15-10-14(21(23)24)8-9-16(15)27-2/h4-11H,1-3H3,(H,19,22)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 427.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 1243350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).