N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide

C20H16ClFN2OS — CID 170977316

IUPACN-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccc(SNc2ccccc2F)cc1
InChIInChI=1S/C20H16ClFN2OS/c1-13-16(21)5-4-8-18(13)23-20(25)14-9-11-15(12-10-14)26-24-19-7-3-2-6-17(19)22/h2-12,24H,1H3,(H,23,25)
InChIKeyOPIWPDMKVFOJOC-UHFFFAOYSA-N
MW386.88 g/mol
LogP6.16
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide

N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide (PubChem CID 170977316) has the molecular formula C20H16ClFN2OS and a molecular weight of 386.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide
PubChem CID170977316
Molecular FormulaC20H16ClFN2OS
Molecular Weight386.88 g/mol
Exact Mass386.07
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccc(SNc2ccccc2F)cc1
InChIInChI=1S/C20H16ClFN2OS/c1-13-16(21)5-4-8-18(13)23-20(25)14-9-11-15(12-10-14)26-24-19-7-3-2-6-17(19)22/h2-12,24H,1H3,(H,23,25)
InChIKeyOPIWPDMKVFOJOC-UHFFFAOYSA-N
XLogP6.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-4-methylsulfanylbenzamide
CID 8574861
N-(3-chloro-2-methylphenyl)-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 38953535
N-(3-chloro-2-methylphenyl)-2-(2-fluoroanilino)acetamide
CID 2604427
N-(3-cyanophenyl)-4-(2-fluoroanilino)sulfanylbenzamide
CID 170976944
N-(3-chloro-2-methylphenyl)-4-ethylbenzamide
CID 2671399
N-(3-chloro-2-methylphenyl)-4-propan-2-yloxybenzamide
CID 886785
N-(3-chloro-2-methylphenyl)-3-fluoropyridine-2-carboxamide
CID 110474859
2-(3-chloro-2-methylanilino)-N-(2-fluorophenyl)acetamide
CID 9099260
N-(3-chloro-2-methylphenyl)-2-(2-fluorophenyl)acetamide
CID 2671408
4-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]benzamide
CID 56545392
N-(3-chloro-2-methylphenyl)-4-(tetrazolidin-5-yl)benzamide
CID 73390326
(2S)-N-(3-chloro-2-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310309

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide (CID 170977316) is N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide is Cc1c(Cl)cccc1NC(=O)c1ccc(SNc2ccccc2F)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide?
The InChIKey is OPIWPDMKVFOJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2OS/c1-13-16(21)5-4-8-18(13)23-20(25)14-9-11-15(12-10-14)26-24-19-7-3-2-6-17(19)22/h2-12,24H,1H3,(H,23,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide?
N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide has a molecular weight of 386.88 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(2-fluoroanilino)sulfanylbenzamide is sourced from PubChem (CID 170977316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).