1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea

C26H27N3O4S — CID 146860428

IUPAC1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCCC3C(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O4S/c1-19-9-11-21(12-10-19)27-26(31)28-22-13-15-23(16-14-22)34(32,33)29-17-5-8-24(29)25(30)18-20-6-3-2-4-7-20/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3,(H2,27,28,31)
InChIKeySKNUKFWSDSPGLX-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.60
Rot. Bonds7

About 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea

1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea (PubChem CID 146860428) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
PubChem CID146860428
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCCC3C(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O4S/c1-19-9-11-21(12-10-19)27-26(31)28-22-13-15-23(16-14-22)34(32,33)29-17-5-8-24(29)25(30)18-20-6-3-2-4-7-20/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3,(H2,27,28,31)
InChIKeySKNUKFWSDSPGLX-UHFFFAOYSA-N
XLogP4.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonyl-N-pyridin-2-ylpyrrolidine-2-carboxamide
CID 159988634
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
CID 7280428
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one
CID 158512249
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907606
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea (CID 146860428) is 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCCC3C(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea?
The InChIKey is SKNUKFWSDSPGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-19-9-11-21(12-10-19)27-26(31)28-22-13-15-23(16-14-22)34(32,33)29-17-5-8-24(29)25(30)18-20-6-3-2-4-7-20/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3,(H2,27,28,31).
What are the key properties of 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea?
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea has a molecular weight of 477.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea is sourced from PubChem (CID 146860428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).