1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea

C23H29N5O3S — CID 26249383

IUPAC1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)NCc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H29N5O3S/c1-4-27(5-2)32(30,31)22-13-11-20(12-14-22)18(3)26-23(29)24-15-19-16-25-28(17-19)21-9-7-6-8-10-21/h6-14,16-18H,4-5,15H2,1-3H3,(H2,24,26,29)/t18-/m1/s1
InChIKeyGOPCZBDTYDVWHE-GOSISDBHSA-N
MW455.58 g/mol
LogP3.46
Rot. Bonds9

About 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea

1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 26249383) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
PubChem CID26249383
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)NCc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H29N5O3S/c1-4-27(5-2)32(30,31)22-13-11-20(12-14-22)18(3)26-23(29)24-15-19-16-25-28(17-19)21-9-7-6-8-10-21/h6-14,16-18H,4-5,15H2,1-3H3,(H2,24,26,29)/t18-/m1/s1
InChIKeyGOPCZBDTYDVWHE-GOSISDBHSA-N
XLogP3.46
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-(diethylsulfamoyl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 17483208
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(1-naphthalen-2-ylethyl)urea
CID 46486352
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 52525151
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 55741523
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea
CID 16608992
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 167918686
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
CID 167918685
(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 94024990
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 55702442
N-[4-[1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 86970018

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (CID 26249383) is 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea is CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)NCc2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is GOPCZBDTYDVWHE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-4-27(5-2)32(30,31)22-13-11-20(12-14-22)18(3)26-23(29)24-15-19-16-25-28(17-19)21-9-7-6-8-10-21/h6-14,16-18H,4-5,15H2,1-3H3,(H2,24,26,29)/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 455.58 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 26249383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).