(2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide

C17H16N6O3S — CID 7365292

IUPAC(2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](Sc2nnnn2C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3S/c1-11-8-9-13(14(10-11)23(25)26)18-16(24)15(12-6-4-3-5-7-12)27-17-19-20-21-22(17)2/h3-10,15H,1-2H3,(H,18,24)/t15-/m1/s1
InChIKeyIPMOXDOVIKBSHS-OAHLLOKOSA-N
MW384.42 g/mol
LogP2.90
Rot. Bonds6

About (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide

(2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide (PubChem CID 7365292) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
PubChem CID7365292
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name(2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](Sc2nnnn2C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3S/c1-11-8-9-13(14(10-11)23(25)26)18-16(24)15(12-6-4-3-5-7-12)27-17-19-20-21-22(17)2/h3-10,15H,1-2H3,(H,18,24)/t15-/m1/s1
InChIKeyIPMOXDOVIKBSHS-OAHLLOKOSA-N
XLogP2.90
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-5-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2460572
(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352393
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 7760120
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 16960159
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46509565
(2R)-N-(5-chloro-2-hydroxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 40560909
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55485114
N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 46648718
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621115
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2630126
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 19060717
N-cycloheptyl-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 132897669

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide (CID 7365292) is (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide is Cc1ccc(NC(=O)[C@H](Sc2nnnn2C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide?
The InChIKey is IPMOXDOVIKBSHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11-8-9-13(14(10-11)23(25)26)18-16(24)15(12-6-4-3-5-7-12)27-17-19-20-21-22(17)2/h3-10,15H,1-2H3,(H,18,24)/t15-/m1/s1.
What are the key properties of (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide?
(2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide has a molecular weight of 384.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 7365292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).