1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea

C24H35N3O3S — CID 70991317

IUPAC1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
SMILESCc1ccccc1S(=O)(=O)N1CCC(NC(=O)NC23CC4CCCC(C2)C(C4)C3)CC1
InChIInChI=1S/C24H35N3O3S/c1-17-5-2-3-8-22(17)31(29,30)27-11-9-21(10-12-27)25-23(28)26-24-14-18-6-4-7-19(15-24)20(13-18)16-24/h2-3,5,8,18-21H,4,6-7,9-16H2,1H3,(H2,25,26,28)
InChIKeyFSXLOWHOPXYWQR-UHFFFAOYSA-N
MW445.63 g/mol
LogP3.81
Rot. Bonds4

About 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea

1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea (PubChem CID 70991317) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea.

Molecular Properties

Compound Name1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
PubChem CID70991317
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
SMILESCc1ccccc1S(=O)(=O)N1CCC(NC(=O)NC23CC4CCCC(C2)C(C4)C3)CC1
InChIInChI=1S/C24H35N3O3S/c1-17-5-2-3-8-22(17)31(29,30)27-11-9-21(10-12-27)25-23(28)26-24-14-18-6-4-7-19(15-24)20(13-18)16-24/h2-3,5,8,18-21H,4,6-7,9-16H2,1H3,(H2,25,26,28)
InChIKeyFSXLOWHOPXYWQR-UHFFFAOYSA-N
XLogP3.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
CID 71064735
1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
CID 71064561
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 138626087
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide
CID 108559603
N-(4-hydroxycyclohexyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 73023864
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 108559576
(2R)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 8711871
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyridine-2-carboxamide
CID 108562768

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea?
The IUPAC name of 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea (CID 70991317) is 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea.
What is the SMILES notation for 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea?
The canonical SMILES for 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea is Cc1ccccc1S(=O)(=O)N1CCC(NC(=O)NC23CC4CCCC(C2)C(C4)C3)CC1.
What is the InChIKey of 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea?
The InChIKey is FSXLOWHOPXYWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-17-5-2-3-8-22(17)31(29,30)27-11-9-21(10-12-27)25-23(28)26-24-14-18-6-4-7-19(15-24)20(13-18)16-24/h2-3,5,8,18-21H,4,6-7,9-16H2,1H3,(H2,25,26,28).
What are the key properties of 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea?
1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea has a molecular weight of 445.63 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea is sourced from PubChem (CID 70991317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).