2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide

C19H17ClN4O3S — CID 37394669

IUPAC2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1cccn1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O3S/c20-14-3-6-16(7-4-14)28-18-8-5-15(24(26)27)13-17(18)19(25)21-9-1-11-23-12-2-10-22-23/h2-8,10,12-13H,1,9,11H2,(H,21,25)
InChIKeyAWRORRUHXVGUTI-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.42
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide

2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide (PubChem CID 37394669) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
PubChem CID37394669
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1cccn1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O3S/c20-14-3-6-16(7-4-14)28-18-8-5-15(24(26)27)13-17(18)19(25)21-9-1-11-23-12-2-10-22-23/h2-8,10,12-13H,1,9,11H2,(H,21,25)
InChIKeyAWRORRUHXVGUTI-UHFFFAOYSA-N
XLogP4.42
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 115597314
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393942
2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17486644
2-chloro-5-(diethylsulfamoyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394125
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 6161256
3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 47855094
1-(4-nitrophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573263
5,6-dichloro-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide
CID 112684462
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
CID 4876103

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide (CID 37394669) is 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide is O=C(NCCCn1cccn1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide?
The InChIKey is AWRORRUHXVGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-14-3-6-16(7-4-14)28-18-8-5-15(24(26)27)13-17(18)19(25)21-9-1-11-23-12-2-10-22-23/h2-8,10,12-13H,1,9,11H2,(H,21,25).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide?
2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide has a molecular weight of 416.89 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide is sourced from PubChem (CID 37394669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).