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

C24H34ClN3O3S — CID 71064735

IUPAC1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(NC(=O)NC23CC4CCCC(C2)C(C4)C3)CC1
InChIInChI=1S/C24H34ClN3O3S/c1-16-21(25)6-3-7-22(16)32(30,31)28-10-8-20(9-11-28)26-23(29)27-24-13-17-4-2-5-18(14-24)19(12-17)15-24/h3,6-7,17-20H,2,4-5,8-15H2,1H3,(H2,26,27,29)
InChIKeyNKRJKBZKNCFKFA-UHFFFAOYSA-N
MW480.07 g/mol
LogP4.46
Rot. Bonds4

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

1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea (PubChem CID 71064735) has the molecular formula C24H34ClN3O3S and a molecular weight of 480.07 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea.

Molecular Properties

Compound Name1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
PubChem CID71064735
Molecular FormulaC24H34ClN3O3S
Molecular Weight480.07 g/mol
Exact Mass479.20
IUPAC Name1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(NC(=O)NC23CC4CCCC(C2)C(C4)C3)CC1
InChIInChI=1S/C24H34ClN3O3S/c1-16-21(25)6-3-7-22(16)32(30,31)28-10-8-20(9-11-28)26-23(29)27-24-13-17-4-2-5-18(14-24)19(12-17)15-24/h3,6-7,17-20H,2,4-5,8-15H2,1H3,(H2,26,27,29)
InChIKeyNKRJKBZKNCFKFA-UHFFFAOYSA-N
XLogP4.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.07
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
CID 70991317
1-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea
CID 71064561
N-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methoxyacetamide
CID 167889276
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]adamantane-1-carboxamide
CID 70266745
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
CID 58656350
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69263233
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide
CID 90643789
N-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-hydroxycyclohexane-1-carboxamide
CID 68872036
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381
(2R)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 8711871
N-(1-adamantyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 26909871
1-[5-(3-chloro-2-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529702

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea?
The IUPAC name of 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea (CID 71064735) is 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea.
What is the SMILES notation for 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea?
The canonical SMILES for 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea is Cc1c(Cl)cccc1S(=O)(=O)N1CCC(NC(=O)NC23CC4CCCC(C2)C(C4)C3)CC1.
What is the InChIKey of 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea?
The InChIKey is NKRJKBZKNCFKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3S/c1-16-21(25)6-3-7-22(16)32(30,31)28-10-8-20(9-11-28)26-23(29)27-24-13-17-4-2-5-18(14-24)19(12-17)15-24/h3,6-7,17-20H,2,4-5,8-15H2,1H3,(H2,26,27,29).
What are the key properties of 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea?
1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea has a molecular weight of 480.07 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-3-(1-tricyclo[5.3.1.03,9]undecanyl)urea is sourced from PubChem (CID 71064735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).