1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea

C22H27ClN4O3S2 — CID 4680841

IUPAC1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2)c(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C22H27ClN4O3S2/c23-16-5-7-17(8-6-16)26-32(28,29)19-9-10-21(27-11-1-2-12-27)20(14-19)25-22(31)24-15-18-4-3-13-30-18/h5-10,14,18,26H,1-4,11-13,15H2,(H2,24,25,31)
InChIKeyPAWLLRNUNKMFEN-UHFFFAOYSA-N
MW495.07 g/mol
LogP4.21
Rot. Bonds7

About 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea

1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4680841) has the molecular formula C22H27ClN4O3S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4680841
Molecular FormulaC22H27ClN4O3S2
Molecular Weight495.07 g/mol
Exact Mass494.12
IUPAC Name1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2)c(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C22H27ClN4O3S2/c23-16-5-7-17(8-6-16)26-32(28,29)19-9-10-21(27-11-1-2-12-27)20(14-19)25-22(31)24-15-18-4-3-13-30-18/h5-10,14,18,26H,1-4,11-13,15H2,(H2,24,25,31)
InChIKeyPAWLLRNUNKMFEN-UHFFFAOYSA-N
XLogP4.21
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41305949
1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 41152617
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
3-[(4-chlorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 109063950
4-chloro-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981235
methyl 2-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylanilino]-2-oxoacetate
CID 5113515
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 43005959
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8614308

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 4680841) is 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea is O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2)c(NC(=S)NCC2CCCO2)c1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PAWLLRNUNKMFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S2/c23-16-5-7-17(8-6-16)26-32(28,29)19-9-10-21(27-11-1-2-12-27)20(14-19)25-22(31)24-15-18-4-3-13-30-18/h5-10,14,18,26H,1-4,11-13,15H2,(H2,24,25,31).
What are the key properties of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 495.07 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4680841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).