2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide

C18H21Cl2N5O3S — CID 44591700

IUPAC2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)nn1
InChIInChI=1S/C18H21Cl2N5O3S/c1-24-8-16(22-23-24)29(27,28)25-10-18(11-25,7-12-2-3-12)9-21-17(26)14-5-4-13(19)6-15(14)20/h4-6,8,12H,2-3,7,9-11H2,1H3,(H,21,26)
InChIKeyIYNMTJSUKWRHRL-UHFFFAOYSA-N
MW458.37 g/mol
LogP2.34
Rot. Bonds7

About 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide

2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide (PubChem CID 44591700) has the molecular formula C18H21Cl2N5O3S and a molecular weight of 458.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
PubChem CID44591700
Molecular FormulaC18H21Cl2N5O3S
Molecular Weight458.37 g/mol
Exact Mass457.07
IUPAC Name2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)nn1
InChIInChI=1S/C18H21Cl2N5O3S/c1-24-8-16(22-23-24)29(27,28)25-10-18(11-25,7-12-2-3-12)9-21-17(26)14-5-4-13(19)6-15(14)20/h4-6,8,12H,2-3,7,9-11H2,1H3,(H,21,26)
InChIKeyIYNMTJSUKWRHRL-UHFFFAOYSA-N
XLogP2.34
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(1-methyl-1H-pyrazol-4-ylsulfonyl)azetidin-3-yl)methyl)benzamide
CID 44591699
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
2,6-dichloro-N-[[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117898196
2,4-dichloro-N-((4-(cyclopropylmethyl)-1-(1-ethyl-1H-1,2,3-triazol-4-ylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44591766

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide (CID 44591700) is 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide is Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)nn1.
What is the InChIKey of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The InChIKey is IYNMTJSUKWRHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3S/c1-24-8-16(22-23-24)29(27,28)25-10-18(11-25,7-12-2-3-12)9-21-17(26)14-5-4-13(19)6-15(14)20/h4-6,8,12H,2-3,7,9-11H2,1H3,(H,21,26).
What are the key properties of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide has a molecular weight of 458.37 g/mol, XLogP of 2.34, 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-[[3-(cyclopropylmethyl)-1-(1-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide is sourced from PubChem (CID 44591700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).