2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide

C17H19Cl2N5O3S — CID 44591733

IUPAC2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide
SMILESO=C(NCC1(CC2CC2)CN(S(=O)(=O)c2cn[nH]n2)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2N5O3S/c18-12-3-4-13(14(19)5-12)16(25)20-8-17(6-11-1-2-11)9-24(10-17)28(26,27)15-7-21-23-22-15/h3-5,7,11H,1-2,6,8-10H2,(H,20,25)(H,21,22,23)
InChIKeyNBXFRCJXQUHYCK-UHFFFAOYSA-N
MW444.34 g/mol
LogP2.33
Rot. Bonds7

About 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide

2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide (PubChem CID 44591733) has the molecular formula C17H19Cl2N5O3S and a molecular weight of 444.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide
PubChem CID44591733
Molecular FormulaC17H19Cl2N5O3S
Molecular Weight444.34 g/mol
Exact Mass443.06
IUPAC Name2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide
SMILESO=C(NCC1(CC2CC2)CN(S(=O)(=O)c2cn[nH]n2)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2N5O3S/c18-12-3-4-13(14(19)5-12)16(25)20-8-17(6-11-1-2-11)9-24(10-17)28(26,27)15-7-21-23-22-15/h3-5,7,11H,1-2,6,8-10H2,(H,20,25)(H,21,22,23)
InChIKeyNBXFRCJXQUHYCK-UHFFFAOYSA-N
XLogP2.33
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide (CID 44591733) is 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide is O=C(NCC1(CC2CC2)CN(S(=O)(=O)c2cn[nH]n2)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide?
The InChIKey is NBXFRCJXQUHYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O3S/c18-12-3-4-13(14(19)5-12)16(25)20-8-17(6-11-1-2-11)9-24(10-17)28(26,27)15-7-21-23-22-15/h3-5,7,11H,1-2,6,8-10H2,(H,20,25)(H,21,22,23).
What are the key properties of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide?
2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide has a molecular weight of 444.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide is sourced from PubChem (CID 44591733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).