1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea

C23H31N3O3S — CID 50822722

IUPAC1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCc1ccc(S(=O)(=O)N2CCC(CCNC(=O)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-17-4-8-22(9-5-17)30(28,29)26-14-11-20(12-15-26)10-13-24-23(27)25-21-7-6-18(2)19(3)16-21/h4-9,16,20H,10-15H2,1-3H3,(H2,24,25,27)
InChIKeyGQIDGWADRPQGCT-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.22
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea

1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea (PubChem CID 50822722) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
PubChem CID50822722
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCc1ccc(S(=O)(=O)N2CCC(CCNC(=O)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-17-4-8-22(9-5-17)30(28,29)26-14-11-20(12-15-26)10-13-24-23(27)25-21-7-6-18(2)19(3)16-21/h4-9,16,20H,10-15H2,1-3H3,(H2,24,25,27)
InChIKeyGQIDGWADRPQGCT-UHFFFAOYSA-N
XLogP4.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 50822700
1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 50822763
ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate
CID 50822619
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3741566
ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
CID 50822633
N-(3,4-dimethylphenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3619605
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
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
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 50822738
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea (CID 50822722) is 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea is Cc1ccc(S(=O)(=O)N2CCC(CCNC(=O)Nc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The InChIKey is GQIDGWADRPQGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-4-8-22(9-5-17)30(28,29)26-14-11-20(12-15-26)10-13-24-23(27)25-21-7-6-18(2)19(3)16-21/h4-9,16,20H,10-15H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea has a molecular weight of 429.59 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea is sourced from PubChem (CID 50822722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).