1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea

C20H20ClN5O5S3 — CID 25044879

IUPAC1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O5S3/c21-14-3-7-17(8-4-14)34(30,31)26-12-1-2-18(26)24-19(27)23-15-5-9-16(10-6-15)33(28,29)25-20-22-11-13-32-20/h3-11,13,18H,1-2,12H2,(H,22,25)(H2,23,24,27)
InChIKeyYDPYRPBSBHSDGB-UHFFFAOYSA-N
MW542.06 g/mol
LogP3.53
Rot. Bonds7

About 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea

1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea (PubChem CID 25044879) has the molecular formula C20H20ClN5O5S3 and a molecular weight of 542.06 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea
PubChem CID25044879
Molecular FormulaC20H20ClN5O5S3
Molecular Weight542.06 g/mol
Exact Mass541.03
IUPAC Name1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O5S3/c21-14-3-7-17(8-4-14)34(30,31)26-12-1-2-18(26)24-19(27)23-15-5-9-16(10-6-15)33(28,29)25-20-22-11-13-32-20/h3-11,13,18H,1-2,12H2,(H,22,25)(H2,23,24,27)
InChIKeyYDPYRPBSBHSDGB-UHFFFAOYSA-N
XLogP3.53
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 25041464
2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 26562331
(3R)-1-(4-chlorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 41118580
1-[(2-chlorophenyl)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 45007870
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2933069
4-chloro-N-[3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propyl]benzamide
CID 26289110
4-[[1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 42885247
4-[3-[(4-chlorophenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159657641
2-piperidin-1-yl-2-sulfanylidene-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25046214
(2R)-N-[4-(acetylsulfamoyl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2095948
2-[(4-chlorophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
CID 19507330

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea (CID 25044879) is 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea?
The InChIKey is YDPYRPBSBHSDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S3/c21-14-3-7-17(8-4-14)34(30,31)26-12-1-2-18(26)24-19(27)23-15-5-9-16(10-6-15)33(28,29)25-20-22-11-13-32-20/h3-11,13,18H,1-2,12H2,(H,22,25)(H2,23,24,27).
What are the key properties of 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea?
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea has a molecular weight of 542.06 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea is sourced from PubChem (CID 25044879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).