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

C18H21Cl2N5O3S — CID 44591731

IUPAC2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
SMILESCn1ncc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)n1
InChIInChI=1S/C18H21Cl2N5O3S/c1-24-22-8-16(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)
InChIKeySYBWUYLGEGJSEK-UHFFFAOYSA-N
MW458.37 g/mol
LogP2.34
Rot. Bonds7

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

2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide (PubChem CID 44591731) 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-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
PubChem CID44591731
Molecular FormulaC18H21Cl2N5O3S
Molecular Weight458.37 g/mol
Exact Mass457.07
IUPAC Name2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
SMILESCn1ncc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)n1
InChIInChI=1S/C18H21Cl2N5O3S/c1-24-22-8-16(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)
InChIKeySYBWUYLGEGJSEK-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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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide (CID 44591731) is 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide is Cn1ncc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)n1.
What is the InChIKey of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The InChIKey is SYBWUYLGEGJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3S/c1-24-22-8-16(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-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2-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-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide is sourced from PubChem (CID 44591731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).