N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide

C22H23ClN6O4S — CID 126169615

IUPACN-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1n[nH]c([C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1
InChIInChI=1S/C22H23ClN6O4S/c1-12(2)19(25-21(31)14-6-4-7-15(10-14)29(32)33)20-26-22(28-27-20)34-11-18(30)24-17-9-5-8-16(23)13(17)3/h4-10,12,19H,11H2,1-3H3,(H,24,30)(H,25,31)(H,26,27,28)/t19-/m0/s1
InChIKeyPVXJOOWYIZKNBZ-IBGZPJMESA-N
MW502.98 g/mol
LogP4.53
Rot. Bonds9

About N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126169615) has the molecular formula C22H23ClN6O4S and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
PubChem CID126169615
Molecular FormulaC22H23ClN6O4S
Molecular Weight502.98 g/mol
Exact Mass502.12
IUPAC NameN-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1n[nH]c([C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1
InChIInChI=1S/C22H23ClN6O4S/c1-12(2)19(25-21(31)14-6-4-7-15(10-14)29(32)33)20-26-22(28-27-20)34-11-18(30)24-17-9-5-8-16(23)13(17)3/h4-10,12,19H,11H2,1-3H3,(H,24,30)(H,25,31)(H,26,27,28)/t19-/m0/s1
InChIKeyPVXJOOWYIZKNBZ-IBGZPJMESA-N
XLogP4.53
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169236
N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178593
N-[(1R)-1-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126163258
N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126158632
N-[(1R)-2-methyl-1-[3-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178331
N-[(1R)-2-methyl-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126157229
N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 4570476
N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
CID 3382626
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29317070
N-[(1R)-2-methyl-1-[3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126163443
2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126175870
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126169615) is N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide is Cc1c(Cl)cccc1NC(=O)CSc1n[nH]c([C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1.
What is the InChIKey of N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?
The InChIKey is PVXJOOWYIZKNBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN6O4S/c1-12(2)19(25-21(31)14-6-4-7-15(10-14)29(32)33)20-26-22(28-27-20)34-11-18(30)24-17-9-5-8-16(23)13(17)3/h4-10,12,19H,11H2,1-3H3,(H,24,30)(H,25,31)(H,26,27,28)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?
N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 502.98 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126169615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).