1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea

C24H32N4O5S2 — CID 5020019

IUPAC1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C24H32N4O5S2/c1-19-8-10-20(11-9-19)34(30,31)26-24(29)25-22-18-21(35(32,33)28-16-6-3-7-17-28)12-13-23(22)27-14-4-2-5-15-27/h8-13,18H,2-7,14-17H2,1H3,(H2,25,26,29)
InChIKeyPDEBKYQFYOWWOS-UHFFFAOYSA-N
MW520.68 g/mol
LogP3.67
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea

1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea (PubChem CID 5020019) has the molecular formula C24H32N4O5S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea
PubChem CID5020019
Molecular FormulaC24H32N4O5S2
Molecular Weight520.68 g/mol
Exact Mass520.18
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C24H32N4O5S2/c1-19-8-10-20(11-9-19)34(30,31)26-24(29)25-22-18-21(35(32,33)28-16-6-3-7-17-28)12-13-23(22)27-14-4-2-5-15-27/h8-13,18H,2-7,14-17H2,1H3,(H2,25,26,29)
InChIKeyPDEBKYQFYOWWOS-UHFFFAOYSA-N
XLogP3.67
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)butanamide
CID 52891957
4-acetamido-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26524447
3,4,5-trimethoxy-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4850008
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 30778995
2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide
CID 55729415
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426
ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate
CID 4005240
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)prop-2-enamide
CID 166404561
N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]cyclohexanecarboxamide
CID 17422008
5-methyl-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)-1,2-oxazole-3-carboxamide
CID 4849644
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea (CID 5020019) is 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea?
The InChIKey is PDEBKYQFYOWWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S2/c1-19-8-10-20(11-9-19)34(30,31)26-24(29)25-22-18-21(35(32,33)28-16-6-3-7-17-28)12-13-23(22)27-14-4-2-5-15-27/h8-13,18H,2-7,14-17H2,1H3,(H2,25,26,29).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea?
1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea has a molecular weight of 520.68 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea is sourced from PubChem (CID 5020019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).