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

C21H27Cl2N5O3S — CID 44591766

IUPAC2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIInChI=1S/C21H27Cl2N5O3S/c1-2-27-13-19(25-26-27)32(30,31)28-9-7-21(8-10-28,12-15-3-4-15)14-24-20(29)17-6-5-16(22)11-18(17)23/h5-6,11,13,15H,2-4,7-10,12,14H2,1H3,(H,24,29)
InChIKeyCFXJYGMBHGHHPA-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.61
Rot. Bonds8

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

2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 44591766) has the molecular formula C21H27Cl2N5O3S and a molecular weight of 500.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID44591766
Molecular FormulaC21H27Cl2N5O3S
Molecular Weight500.45 g/mol
Exact Mass499.12
IUPAC Name2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)nn1
InChIInChI=1S/C21H27Cl2N5O3S/c1-2-27-13-19(25-26-27)32(30,31)28-9-7-21(8-10-28,12-15-3-4-15)14-24-20(29)17-6-5-16(22)11-18(17)23/h5-6,11,13,15H,2-4,7-10,12,14H2,1H3,(H,24,29)
InChIKeyCFXJYGMBHGHHPA-UHFFFAOYSA-N
XLogP3.61
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.61
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-((4-(cyclopropylmethyl)-1-(1-methyl-1H-1,2,3-triazol-4-ylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44591734
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (CID 44591766) is 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is CCn1cc(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-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is CFXJYGMBHGHHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O3S/c1-2-27-13-19(25-26-27)32(30,31)28-9-7-21(8-10-28,12-15-3-4-15)14-24-20(29)17-6-5-16(22)11-18(17)23/h5-6,11,13,15H,2-4,7-10,12,14H2,1H3,(H,24,29).
What are the key properties of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-(1-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 500.45 g/mol, XLogP of 3.61, 8 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-ethyltriazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44591766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).