(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

C19H18N4O3S — CID 52502947

IUPAC(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1Cn1ccnc1
InChIInChI=1S/C19H18N4O3S/c1-14(27-17-8-6-16(7-9-17)23(25)26)19(24)21-18-5-3-2-4-15(18)12-22-11-10-20-13-22/h2-11,13-14H,12H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyRYIIWCHASOAUDP-CQSZACIVSA-N
MW382.45 g/mol
LogP3.96
Rot. Bonds7

About (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 52502947) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID52502947
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1Cn1ccnc1
InChIInChI=1S/C19H18N4O3S/c1-14(27-17-8-6-16(7-9-17)23(25)26)19(24)21-18-5-3-2-4-15(18)12-22-11-10-20-13-22/h2-11,13-14H,12H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyRYIIWCHASOAUDP-CQSZACIVSA-N
XLogP3.96
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.96
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-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 47086703
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55672861
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55614379
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 60604555
1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
CID 46867547
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
1-[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]piperidine-4-carboxamide
CID 47089818

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 52502947) is (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1Cn1ccnc1.
What is the InChIKey of (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is RYIIWCHASOAUDP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-14(27-17-8-6-16(7-9-17)23(25)26)19(24)21-18-5-3-2-4-15(18)12-22-11-10-20-13-22/h2-11,13-14H,12H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 382.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 52502947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).