2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide

C22H29Cl2NO3S — CID 15951941

IUPAC2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H29Cl2NO3S/c23-17-5-6-19(20(24)11-17)21(26)25-14-22(12-15-1-2-15)9-7-18(8-10-22)29(27,28)13-16-3-4-16/h5-6,11,15-16,18H,1-4,7-10,12-14H2,(H,25,26)
InChIKeyPSIMLOLEQCVVJV-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.28
Rot. Bonds8

About 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide

2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide (PubChem CID 15951941) has the molecular formula C22H29Cl2NO3S and a molecular weight of 458.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide
PubChem CID15951941
Molecular FormulaC22H29Cl2NO3S
Molecular Weight458.45 g/mol
Exact Mass457.12
IUPAC Name2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H29Cl2NO3S/c23-17-5-6-19(20(24)11-17)21(26)25-14-22(12-15-1-2-15)9-7-18(8-10-22)29(27,28)13-16-3-4-16/h5-6,11,15-16,18H,1-4,7-10,12-14H2,(H,25,26)
InChIKeyPSIMLOLEQCVVJV-UHFFFAOYSA-N
XLogP5.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide (CID 15951941) is 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide is O=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide?
The InChIKey is PSIMLOLEQCVVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO3S/c23-17-5-6-19(20(24)11-17)21(26)25-14-22(12-15-1-2-15)9-7-18(8-10-22)29(27,28)13-16-3-4-16/h5-6,11,15-16,18H,1-4,7-10,12-14H2,(H,25,26).
What are the key properties of 2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide?
2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide has a molecular weight of 458.45 g/mol, XLogP of 5.28, 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-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 15951941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).