4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide

C22H22ClN3O4S2 — CID 40917313

IUPAC4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)c2)cs1
InChIInChI=1S/C22H22ClN3O4S2/c1-14-25-20(13-31-14)15-4-2-5-17(10-15)26-22(27)16-7-8-19(23)21(11-16)32(28,29)24-12-18-6-3-9-30-18/h2,4-5,7-8,10-11,13,18,24H,3,6,9,12H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyUVEQALKSFXSFGV-SFHVURJKSA-N
MW492.02 g/mol
LogP4.48
Rot. Bonds7

About 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide

4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide (PubChem CID 40917313) has the molecular formula C22H22ClN3O4S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
PubChem CID40917313
Molecular FormulaC22H22ClN3O4S2
Molecular Weight492.02 g/mol
Exact Mass491.07
IUPAC Name4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)c2)cs1
InChIInChI=1S/C22H22ClN3O4S2/c1-14-25-20(13-31-14)15-4-2-5-17(10-15)26-22(27)16-7-8-19(23)21(11-16)32(28,29)24-12-18-6-3-9-30-18/h2,4-5,7-8,10-11,13,18,24H,3,6,9,12H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyUVEQALKSFXSFGV-SFHVURJKSA-N
XLogP4.48
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide (CID 40917313) is 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide is Cc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)c2)cs1.
What is the InChIKey of 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide?
The InChIKey is UVEQALKSFXSFGV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClN3O4S2/c1-14-25-20(13-31-14)15-4-2-5-17(10-15)26-22(27)16-7-8-19(23)21(11-16)32(28,29)24-12-18-6-3-9-30-18/h2,4-5,7-8,10-11,13,18,24H,3,6,9,12H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide?
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide has a molecular weight of 492.02 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide is sourced from PubChem (CID 40917313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).