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

C19H22Cl2N4O3S — CID 44591699

IUPAC2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)cn1
InChIInChI=1S/C19H22Cl2N4O3S/c1-24-9-15(8-23-24)29(27,28)25-11-19(12-25,7-13-2-3-13)10-22-18(26)16-5-4-14(20)6-17(16)21/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,22,26)
InChIKeyPAZQYGNDJMYHAW-UHFFFAOYSA-N
MW457.38 g/mol
LogP2.95
Rot. Bonds7

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

2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide (PubChem CID 44591699) has the molecular formula C19H22Cl2N4O3S and a molecular weight of 457.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
PubChem CID44591699
Molecular FormulaC19H22Cl2N4O3S
Molecular Weight457.38 g/mol
Exact Mass456.08
IUPAC Name2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)cn1
InChIInChI=1S/C19H22Cl2N4O3S/c1-24-9-15(8-23-24)29(27,28)25-11-19(12-25,7-13-2-3-13)10-22-18(26)16-5-4-14(20)6-17(16)21/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,22,26)
InChIKeyPAZQYGNDJMYHAW-UHFFFAOYSA-N
XLogP2.95
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide (CID 44591699) is 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide is Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)cn1.
What is the InChIKey of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
The InChIKey is PAZQYGNDJMYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3S/c1-24-9-15(8-23-24)29(27,28)25-11-19(12-25,7-13-2-3-13)10-22-18(26)16-5-4-14(20)6-17(16)21/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,22,26).
What are the key properties of 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide?
2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide has a molecular weight of 457.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-(cyclopropylmethyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]benzamide is sourced from PubChem (CID 44591699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).