2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide

C20H25Cl2N5O3S — CID 44591734

IUPAC2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIInChI=1S/C20H25Cl2N5O3S/c1-26-12-18(24-25-26)31(29,30)27-8-6-20(7-9-27,11-14-2-3-14)13-23-19(28)16-5-4-15(21)10-17(16)22/h4-5,10,12,14H,2-3,6-9,11,13H2,1H3,(H,23,28)
InChIKeyHLFJDXYWHBEFOS-UHFFFAOYSA-N
MW486.43 g/mol
LogP3.12
Rot. Bonds7

About 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide

2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 44591734) has the molecular formula C20H25Cl2N5O3S and a molecular weight of 486.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID44591734
Molecular FormulaC20H25Cl2N5O3S
Molecular Weight486.43 g/mol
Exact Mass485.11
IUPAC Name2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIInChI=1S/C20H25Cl2N5O3S/c1-26-12-18(24-25-26)31(29,30)27-8-6-20(7-9-27,11-14-2-3-14)13-23-19(28)16-5-4-15(21)10-17(16)22/h4-5,10,12,14H,2-3,6-9,11,13H2,1H3,(H,23,28)
InChIKeyHLFJDXYWHBEFOS-UHFFFAOYSA-N
XLogP3.12
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-((3-(cyclopropylmethyl)-1-(1-methyl-1H-1,2,3-triazol-4-ylsulfonyl)azetidin-3-yl)methyl)benzamide
CID 44591700
2-chloro-N-[1-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]ethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 117897570
2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 117898102
2,4-dichloro-N-((4-(cyclopropylmethyl)-1-(1-methyl-1H-pyrazol-4-ylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11656017
2,4-dichloro-N-(((cis)-1-(cyclopropylmethyl)-4-(1-methyl-1H-1,2,3-triazol-4-ylsulfonyl)cyclohexyl)methyl)benzamide
CID 11966041
2,4-dichloro-N-((3-(cyclopropylmethyl)-1-(2-methyl-2H-1,2,3-triazol-4-ylsulfonyl)azetidin-3-yl)methyl)benzamide
CID 44591731
2,4-dichloro-N-((3-(cyclopropylmethyl)-1-(1-methyl-1H-1,2,3-triazol-5-ylsulfonyl)azetidin-3-yl)methyl)benzamide
CID 44591732
2,4-dichloro-N-{[3-(cyclopropylmethyl)-1-(1H-1,2,3-triazol-4-ylsulfonyl)azetidin-3-yl]methyl}benzamide
CID 44591733
2,4-dichloro-N-((3-(cyclopropylmethyl)-1-(1-ethyl-1H-1,2,3-triazol-4-ylsulfonyl)azetidin-3-yl)methyl)benzamide
CID 44591765
2-chloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 117897680
2,4-dichloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117897929
2,6-dichloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117898196

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (CID 44591734) is 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1.
What is the InChIKey of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is HLFJDXYWHBEFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3S/c1-26-12-18(24-25-26)31(29,30)27-8-6-20(7-9-27,11-14-2-3-14)13-23-19(28)16-5-4-15(21)10-17(16)22/h4-5,10,12,14H,2-3,6-9,11,13H2,1H3,(H,23,28).
What are the key properties of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 486.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44591734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).