(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide

C18H15ClN4O3S — CID 40529153

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
SMILESCn1ccnc1S[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C18H15ClN4O3S/c1-22-10-9-20-18(22)27-16(12-5-3-2-4-6-12)17(24)21-15-8-7-13(23(25)26)11-14(15)19/h2-11,16H,1H3,(H,21,24)/t16-/m0/s1
InChIKeyOAYHPINOTLHCGK-INIZCTEOSA-N
MW402.86 g/mol
LogP4.45
Rot. Bonds6

About (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide

(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 40529153) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
PubChem CID40529153
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
SMILESCn1ccnc1S[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C18H15ClN4O3S/c1-22-10-9-20-18(22)27-16(12-5-3-2-4-6-12)17(24)21-15-8-7-13(23(25)26)11-14(15)19/h2-11,16H,1H3,(H,21,24)/t16-/m0/s1
InChIKeyOAYHPINOTLHCGK-INIZCTEOSA-N
XLogP4.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.45
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

(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 37323378
(2S)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 40608479
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 7183598
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 94017809
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 18894428

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide (CID 40529153) is (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide is Cn1ccnc1S[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide?
The InChIKey is OAYHPINOTLHCGK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-22-10-9-20-18(22)27-16(12-5-3-2-4-6-12)17(24)21-15-8-7-13(23(25)26)11-14(15)19/h2-11,16H,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide?
(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 402.86 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 40529153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).