(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide

C15H17ClN4O3S — CID 40795462

IUPAC(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
SMILESCC(C)n1ccnc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H17ClN4O3S/c1-9(2)19-7-6-17-15(19)24-10(3)14(21)18-13-5-4-11(20(22)23)8-12(13)16/h4-10H,1-3H3,(H,18,21)/t10-/m1/s1
InChIKeyMATFDIYFVSPFCZ-SNVBAGLBSA-N
MW368.85 g/mol
LogP4.14
Rot. Bonds6

About (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide

(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide (PubChem CID 40795462) has the molecular formula C15H17ClN4O3S and a molecular weight of 368.85 g/mol. Its IUPAC name is (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
PubChem CID40795462
Molecular FormulaC15H17ClN4O3S
Molecular Weight368.85 g/mol
Exact Mass368.07
IUPAC Name(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
SMILESCC(C)n1ccnc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H17ClN4O3S/c1-9(2)19-7-6-17-15(19)24-10(3)14(21)18-13-5-4-11(20(22)23)8-12(13)16/h4-10H,1-3H3,(H,18,21)/t10-/m1/s1
InChIKeyMATFDIYFVSPFCZ-SNVBAGLBSA-N
XLogP4.14
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.14
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

N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 17420061
(2S)-N-(2-chloro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 40529153
(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9117422
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 9171124
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 46811455
(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 7715762
N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974258
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16961420
N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43029913

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide (CID 40795462) is (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide is CC(C)n1ccnc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is MATFDIYFVSPFCZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17ClN4O3S/c1-9(2)19-7-6-17-15(19)24-10(3)14(21)18-13-5-4-11(20(22)23)8-12(13)16/h4-10H,1-3H3,(H,18,21)/t10-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide?
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 368.85 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 40795462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).