1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea

C15H14Cl2N2O3S2 — CID 15669352

IUPAC1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H14Cl2N2O3S2/c16-11-6-5-10(8-12(11)17)18-15(20)19-24(21,22)14-7-9-3-1-2-4-13(9)23-14/h5-8H,1-4H2,(H2,18,19,20)
InChIKeyIKKUNLRMMWKWCT-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.44
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea

1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea (PubChem CID 15669352) has the molecular formula C15H14Cl2N2O3S2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea
PubChem CID15669352
Molecular FormulaC15H14Cl2N2O3S2
Molecular Weight405.33 g/mol
Exact Mass403.98
IUPAC Name1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H14Cl2N2O3S2/c16-11-6-5-10(8-12(11)17)18-15(20)19-24(21,22)14-7-9-3-1-2-4-13(9)23-14/h5-8H,1-4H2,(H2,18,19,20)
InChIKeyIKKUNLRMMWKWCT-UHFFFAOYSA-N
XLogP4.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea (CID 15669352) is 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea?
The InChIKey is IKKUNLRMMWKWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3S2/c16-11-6-5-10(8-12(11)17)18-15(20)19-24(21,22)14-7-9-3-1-2-4-13(9)23-14/h5-8H,1-4H2,(H2,18,19,20).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea?
1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea has a molecular weight of 405.33 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)urea is sourced from PubChem (CID 15669352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).