N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide

C17H16N4OS — CID 170977031

IUPACN-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide
SMILESCn1ccc(NC(=O)c2cccc(NSc3ccccc3)c2)n1
InChIInChI=1S/C17H16N4OS/c1-21-11-10-16(19-21)18-17(22)13-6-5-7-14(12-13)20-23-15-8-3-2-4-9-15/h2-12,20H,1H3,(H,18,19,22)
InChIKeyDHBUNEPFFDOLRR-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.79
Rot. Bonds5

About N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide

N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide (PubChem CID 170977031) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide
PubChem CID170977031
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide
SMILESCn1ccc(NC(=O)c2cccc(NSc3ccccc3)c2)n1
InChIInChI=1S/C17H16N4OS/c1-21-11-10-16(19-21)18-17(22)13-6-5-7-14(12-13)20-23-15-8-3-2-4-9-15/h2-12,20H,1H3,(H,18,19,22)
InChIKeyDHBUNEPFFDOLRR-UHFFFAOYSA-N
XLogP3.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methanesulfonamido)-N-(1-methylpyrazol-3-yl)benzamide
CID 37242332
N-(1-methylpyrazol-3-yl)-3-phenoxybenzamide
CID 7614445
3-(phenylsulfanylamino)-N-pyrazin-2-ylbenzamide
CID 170977014
N-(3-methyl-2-pyridinyl)-3-(phenylsulfanylamino)benzamide
CID 170977094
N-(1-methylpyrazol-3-yl)-4-(phenylsulfamoyl)benzamide
CID 35799986
3-(benzylsulfamoyl)-N-(1-methylpyrazol-3-yl)benzamide
CID 17424041
4-methoxy-N-(1-methylpyrazol-3-yl)-3-phenylbenzamide
CID 49320232
4-methyl-N-(1-methylpyrazol-3-yl)benzamide
CID 4865337
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 142693047
3-hydroxy-4-iodo-N-(1-methylpyrazol-3-yl)benzamide
CID 104627523
4-(difluoromethylsulfanyl)-N-(1-methylpyrazol-3-yl)benzamide
CID 18152749
3-[(4-ethoxyphenyl)sulfanylamino]-N-(1-methylpyrazol-4-yl)benzamide
CID 170976851

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide (CID 170977031) is N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide is Cn1ccc(NC(=O)c2cccc(NSc3ccccc3)c2)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide?
The InChIKey is DHBUNEPFFDOLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-21-11-10-16(19-21)18-17(22)13-6-5-7-14(12-13)20-23-15-8-3-2-4-9-15/h2-12,20H,1H3,(H,18,19,22).
What are the key properties of N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide?
N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide has a molecular weight of 324.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide is sourced from PubChem (CID 170977031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).