1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea

C23H27N3O3S2 — CID 52524558

IUPAC1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea
SMILESC[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C23H27N3O3S2/c1-18(16-21-10-7-15-30-21)26(17-19-8-5-4-6-9-19)23(27)24-20-11-13-22(14-12-20)31(28,29)25(2)3/h4-15,18H,16-17H2,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyGSWLUNMOQYCYPK-GOSISDBHSA-N
MW457.62 g/mol
LogP4.66
Rot. Bonds8

About 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea

1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea (PubChem CID 52524558) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea
PubChem CID52524558
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea
SMILESC[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C23H27N3O3S2/c1-18(16-21-10-7-15-30-21)26(17-19-8-5-4-6-9-19)23(27)24-20-11-13-22(14-12-20)31(28,29)25(2)3/h4-15,18H,16-17H2,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyGSWLUNMOQYCYPK-GOSISDBHSA-N
XLogP4.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(2R)-1-thiophen-2-ylpropan-2-yl]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 40589296
1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
2-(dibenzylamino)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 18170938
N-[4-[methyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 2578354
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
2-[benzyl(ethyl)amino]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 8533359
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4032299
N-[4-[ethyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 30171646
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
N,N-dimethylbenzenesulfonamide;2-thiophen-2-ylacetamide
CID 144812219
4-(aminomethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79491901

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea (CID 52524558) is 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea is C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea?
The InChIKey is GSWLUNMOQYCYPK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-18(16-21-10-7-15-30-21)26(17-19-8-5-4-6-9-19)23(27)24-20-11-13-22(14-12-20)31(28,29)25(2)3/h4-15,18H,16-17H2,1-3H3,(H,24,27)/t18-/m1/s1.
What are the key properties of 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea?
1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea has a molecular weight of 457.62 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(dimethylsulfamoyl)phenyl]-1-[(2R)-1-thiophen-2-ylpropan-2-yl]urea is sourced from PubChem (CID 52524558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).