3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide

C20H15Cl3N2O4S2 — CID 18376871

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide
SMILESCS(=O)(=O)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C20H15Cl3N2O4S2/c1-31(28,29)10-11-9-30-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-9H,10H2,1H3,(H,24,26)(H,25,27)
InChIKeyZOHDIPRPSVMPAE-UHFFFAOYSA-N
MW517.84 g/mol
LogP5.76
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide (PubChem CID 18376871) has the molecular formula C20H15Cl3N2O4S2 and a molecular weight of 517.84 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide
PubChem CID18376871
Molecular FormulaC20H15Cl3N2O4S2
Molecular Weight517.84 g/mol
Exact Mass515.95
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide
SMILESCS(=O)(=O)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C20H15Cl3N2O4S2/c1-31(28,29)10-11-9-30-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-9H,10H2,1H3,(H,24,26)(H,25,27)
InChIKeyZOHDIPRPSVMPAE-UHFFFAOYSA-N
XLogP5.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide (CID 18376871) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide is CS(=O)(=O)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide?
The InChIKey is ZOHDIPRPSVMPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2O4S2/c1-31(28,29)10-11-9-30-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-9H,10H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide has a molecular weight of 517.84 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfonylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).