2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride

C21H29Cl3N6O3S — CID 155565435

IUPAC2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCCCC3)CC2)nn1
InChIInChI=1S/C21H28Cl2N6O3S.ClH/c1-27-14-19(25-26-27)33(31,32)29-11-9-28(10-12-29)21(7-3-2-4-8-21)15-24-20(30)17-6-5-16(22)13-18(17)23;/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,24,30);1H
InChIKeyPSYYMFUVZGPCDV-UHFFFAOYSA-N
MW551.93 g/mol
LogP2.98
Rot. Bonds6

About 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride

2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride (PubChem CID 155565435) has the molecular formula C21H29Cl3N6O3S and a molecular weight of 551.93 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
PubChem CID155565435
Molecular FormulaC21H29Cl3N6O3S
Molecular Weight551.93 g/mol
Exact Mass550.11
IUPAC Name2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCCCC3)CC2)nn1
InChIInChI=1S/C21H28Cl2N6O3S.ClH/c1-27-14-19(25-26-27)33(31,32)29-11-9-28(10-12-29)21(7-3-2-4-8-21)15-24-20(30)17-6-5-16(22)13-18(17)23;/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,24,30);1H
InChIKeyPSYYMFUVZGPCDV-UHFFFAOYSA-N
XLogP2.98
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(((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
2,4-dichloro-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117897549
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-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride?
The IUPAC name of 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride (CID 155565435) is 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride?
The canonical SMILES for 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride is Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCCCC3)CC2)nn1.
What is the InChIKey of 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride?
The InChIKey is PSYYMFUVZGPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N6O3S.ClH/c1-27-14-19(25-26-27)33(31,32)29-11-9-28(10-12-29)21(7-3-2-4-8-21)15-24-20(30)17-6-5-16(22)13-18(17)23;/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,24,30);1H.
What are the key properties of 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride?
2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride has a molecular weight of 551.93 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 155565435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).