N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide

C23H18FN3O4S2 — CID 43016972

IUPACN-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESO=C(NNC(=O)c1cc2c(F)cccc2s1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H18FN3O4S2/c24-19-10-5-11-20-18(19)13-21(32-20)23(29)27-26-22(28)16-8-4-9-17(12-16)33(30,31)25-14-15-6-2-1-3-7-15/h1-13,25H,14H2,(H,26,28)(H,27,29)
InChIKeySVNQOLAUAWKWFR-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.59
Rot. Bonds6

About N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide

N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 43016972) has the molecular formula C23H18FN3O4S2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID43016972
Molecular FormulaC23H18FN3O4S2
Molecular Weight483.55 g/mol
Exact Mass483.07
IUPAC NameN-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESO=C(NNC(=O)c1cc2c(F)cccc2s1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H18FN3O4S2/c24-19-10-5-11-20-18(19)13-21(32-20)23(29)27-26-22(28)16-8-4-9-17(12-16)33(30,31)25-14-15-6-2-1-3-7-15/h1-13,25H,14H2,(H,26,28)(H,27,29)
InChIKeySVNQOLAUAWKWFR-UHFFFAOYSA-N
XLogP3.59
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.59
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-benzyl-3-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
CID 26826500
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
N-benzyl-3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26826505
N-[2-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 27690298
N-benzyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 27690215
N-benzyl-3-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26247665
N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26587155
N-benzyl-3-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 24502761
N-[1-(aminomethyl)cyclopentyl]-3-(benzylsulfamoyl)benzamide
CID 119566712
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
N-[3-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 26826496
4-fluoro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9166306

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 43016972) is N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide is O=C(NNC(=O)c1cc2c(F)cccc2s1)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is SVNQOLAUAWKWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S2/c24-19-10-5-11-20-18(19)13-21(32-20)23(29)27-26-22(28)16-8-4-9-17(12-16)33(30,31)25-14-15-6-2-1-3-7-15/h1-13,25H,14H2,(H,26,28)(H,27,29).
What are the key properties of N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 483.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[(4-fluoro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 43016972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).