3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide

C19H15ClFN3O4S2 — CID 4797659

IUPAC3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
SMILESO=C(NNC(=O)c1cccs1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H15ClFN3O4S2/c20-15-10-14(7-8-16(15)21)30(27,28)22-11-12-3-5-13(6-4-12)18(25)23-24-19(26)17-2-1-9-29-17/h1-10,22H,11H2,(H,23,25)(H,24,26)
InChIKeyONUXVAHGDZCWOC-UHFFFAOYSA-N
MW467.93 g/mol
LogP3.09
Rot. Bonds6

About 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide (PubChem CID 4797659) has the molecular formula C19H15ClFN3O4S2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
PubChem CID4797659
Molecular FormulaC19H15ClFN3O4S2
Molecular Weight467.93 g/mol
Exact Mass467.02
IUPAC Name3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
SMILESO=C(NNC(=O)c1cccs1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H15ClFN3O4S2/c20-15-10-14(7-8-16(15)21)30(27,28)22-11-12-3-5-13(6-4-12)18(25)23-24-19(26)17-2-1-9-29-17/h1-10,22H,11H2,(H,23,25)(H,24,26)
InChIKeyONUXVAHGDZCWOC-UHFFFAOYSA-N
XLogP3.09
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide (CID 4797659) is 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide is O=C(NNC(=O)c1cccs1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is ONUXVAHGDZCWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S2/c20-15-10-14(7-8-16(15)21)30(27,28)22-11-12-3-5-13(6-4-12)18(25)23-24-19(26)17-2-1-9-29-17/h1-10,22H,11H2,(H,23,25)(H,24,26).
What are the key properties of 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 467.93 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 4797659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).