5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide

C16H16FN3O4S2 — CID 9091346

IUPAC5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)CSc2ccccc2F)cc1S(N)(=O)=O
InChIInChI=1S/C16H16FN3O4S2/c1-10-6-7-11(8-14(10)26(18,23)24)16(22)20-19-15(21)9-25-13-5-3-2-4-12(13)17/h2-8H,9H2,1H3,(H,19,21)(H,20,22)(H2,18,23,24)
InChIKeyJBEAPWRWQKHZRM-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.33
Rot. Bonds5

About 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide

5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide (PubChem CID 9091346) has the molecular formula C16H16FN3O4S2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide
PubChem CID9091346
Molecular FormulaC16H16FN3O4S2
Molecular Weight397.45 g/mol
Exact Mass397.06
IUPAC Name5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)CSc2ccccc2F)cc1S(N)(=O)=O
InChIInChI=1S/C16H16FN3O4S2/c1-10-6-7-11(8-14(10)26(18,23)24)16(22)20-19-15(21)9-25-13-5-3-2-4-12(13)17/h2-8H,9H2,1H3,(H,19,21)(H,20,22)(H2,18,23,24)
InChIKeyJBEAPWRWQKHZRM-UHFFFAOYSA-N
XLogP1.33
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-fluorophenyl)sulfanylacetyl]-3-methyl-4-nitrobenzohydrazide
CID 7969929
N-[3-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 24641233
4-bromo-N'-[2-(2-fluorophenyl)sulfanylacetyl]benzohydrazide
CID 2591603
2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide
CID 9089044
tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate
CID 9157247
4-(difluoromethoxy)-N'-[2-(2-fluorophenyl)sulfanylacetyl]-3-methoxybenzohydrazide
CID 9418020
N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-3-fluoro-4-methylbenzohydrazide
CID 9091295
N'-[2-(2-fluorophenyl)sulfanylacetyl]furan-3-carbohydrazide
CID 27006547
4-chloro-N'-[2-(2-methylphenyl)sulfanylacetyl]benzohydrazide
CID 7780155
4-butoxy-N'-[2-(2-fluorophenyl)sulfanylacetyl]-3-methoxybenzohydrazide
CID 9417984
2-methyl-5-[(thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 9085464
1-(4-fluorophenyl)-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
CID 9085389

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide (CID 9091346) is 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide is Cc1ccc(C(=O)NNC(=O)CSc2ccccc2F)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide?
The InChIKey is JBEAPWRWQKHZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S2/c1-10-6-7-11(8-14(10)26(18,23)24)16(22)20-19-15(21)9-25-13-5-3-2-4-12(13)17/h2-8H,9H2,1H3,(H,19,21)(H,20,22)(H2,18,23,24).
What are the key properties of 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide?
5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide has a molecular weight of 397.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 9091346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).