2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

C20H28Cl2N2O3S — CID 11510618

IUPAC2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIInChI=1S/C20H28Cl2N2O3S/c1-2-11-28(26,27)24-9-7-20(8-10-24,13-15-3-4-15)14-23-19(25)17-6-5-16(21)12-18(17)22/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,23,25)
InChIKeyBZVQHTBVWLIZLY-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.35
Rot. Bonds8

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

2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 11510618) has the molecular formula C20H28Cl2N2O3S and a molecular weight of 447.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID11510618
Molecular FormulaC20H28Cl2N2O3S
Molecular Weight447.43 g/mol
Exact Mass446.12
IUPAC Name2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIInChI=1S/C20H28Cl2N2O3S/c1-2-11-28(26,27)24-9-7-20(8-10-24,13-15-3-4-15)14-23-19(25)17-6-5-16(21)12-18(17)22/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,23,25)
InChIKeyBZVQHTBVWLIZLY-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 11510618) is 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1.
What is the InChIKey of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is BZVQHTBVWLIZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O3S/c1-2-11-28(26,27)24-9-7-20(8-10-24,13-15-3-4-15)14-23-19(25)17-6-5-16(21)12-18(17)22/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,23,25).
What are the key properties of 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 447.43 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11510618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).