1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea

C20H25N3O3S — CID 7286214

IUPAC1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
SMILESCc1ccc(NC(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-15-5-9-17(10-6-15)22-20(24)21-14-18-4-3-13-23(18)27(25,26)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyBBTXLDWOSBDXQI-SFHVURJKSA-N
MW387.51 g/mol
LogP3.28
Rot. Bonds5

About 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea

1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea (PubChem CID 7286214) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
PubChem CID7286214
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
SMILESCc1ccc(NC(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-15-5-9-17(10-6-15)22-20(24)21-14-18-4-3-13-23(18)27(25,26)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyBBTXLDWOSBDXQI-SFHVURJKSA-N
XLogP3.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286181
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
1-(4-chlorophenyl)-3-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41194713
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
CID 7280428
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286174
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286192
N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222490
4-chloro-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286218
N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea (CID 7286214) is 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea is Cc1ccc(NC(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea?
The InChIKey is BBTXLDWOSBDXQI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15-5-9-17(10-6-15)22-20(24)21-14-18-4-3-13-23(18)27(25,26)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea?
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea has a molecular weight of 387.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 7286214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).