2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide

C21H26ClFN4O3S — CID 59164255

IUPAC2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3c(F)cccc3Cl)(CC3CC3)CC2)c1
InChIInChI=1S/C21H26ClFN4O3S/c1-26-12-18(25-14-26)31(29,30)27-9-7-21(8-10-27,11-15-5-6-15)13-24-20(28)19-16(22)3-2-4-17(19)23/h2-4,12,14-15H,5-11,13H2,1H3,(H,24,28)
InChIKeyOFHODWCVLSUHBO-UHFFFAOYSA-N
MW468.98 g/mol
LogP3.21
Rot. Bonds7

About 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide

2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide (PubChem CID 59164255) has the molecular formula C21H26ClFN4O3S and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide
PubChem CID59164255
Molecular FormulaC21H26ClFN4O3S
Molecular Weight468.98 g/mol
Exact Mass468.14
IUPAC Name2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3c(F)cccc3Cl)(CC3CC3)CC2)c1
InChIInChI=1S/C21H26ClFN4O3S/c1-26-12-18(25-14-26)31(29,30)27-9-7-21(8-10-27,11-15-5-6-15)13-24-20(28)19-16(22)3-2-4-17(19)23/h2-4,12,14-15H,5-11,13H2,1H3,(H,24,28)
InChIKeyOFHODWCVLSUHBO-UHFFFAOYSA-N
XLogP3.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide (CID 59164255) is 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide is Cn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3c(F)cccc3Cl)(CC3CC3)CC2)c1.
What is the InChIKey of 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide?
The InChIKey is OFHODWCVLSUHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O3S/c1-26-12-18(25-14-26)31(29,30)27-9-7-21(8-10-27,11-15-5-6-15)13-24-20(28)19-16(22)3-2-4-17(19)23/h2-4,12,14-15H,5-11,13H2,1H3,(H,24,28).
What are the key properties of 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide?
2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide has a molecular weight of 468.98 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 59164255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).