4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide

C26H28Cl2N2O3S2 — CID 4677473

IUPAC4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
SMILESCC(Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C26H28Cl2N2O3S2/c1-19(16-23-6-5-15-34-23)30(18-20-7-10-22(27)11-8-20)26(31)21-9-12-24(28)25(17-21)35(32,33)29-13-3-2-4-14-29/h5-12,15,17,19H,2-4,13-14,16,18H2,1H3
InChIKeyCQHBXYAOESEYOW-UHFFFAOYSA-N
MW551.56 g/mol
LogP6.50
Rot. Bonds8

About 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide

4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide (PubChem CID 4677473) has the molecular formula C26H28Cl2N2O3S2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
PubChem CID4677473
Molecular FormulaC26H28Cl2N2O3S2
Molecular Weight551.56 g/mol
Exact Mass550.09
IUPAC Name4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
SMILESCC(Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C26H28Cl2N2O3S2/c1-19(16-23-6-5-15-34-23)30(18-20-7-10-22(27)11-8-20)26(31)21-9-12-24(28)25(17-21)35(32,33)29-13-3-2-4-14-29/h5-12,15,17,19H,2-4,13-14,16,18H2,1H3
InChIKeyCQHBXYAOESEYOW-UHFFFAOYSA-N
XLogP6.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide?
The IUPAC name of 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide (CID 4677473) is 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide is CC(Cc1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide?
The InChIKey is CQHBXYAOESEYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3S2/c1-19(16-23-6-5-15-34-23)30(18-20-7-10-22(27)11-8-20)26(31)21-9-12-24(28)25(17-21)35(32,33)29-13-3-2-4-14-29/h5-12,15,17,19H,2-4,13-14,16,18H2,1H3.
What are the key properties of 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide?
4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide has a molecular weight of 551.56 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylsulfonyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide is sourced from PubChem (CID 4677473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).