2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide

C31H43Cl2N3O5S — CID 66703322

IUPAC2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
SMILESCN(CCOCC(=O)NCC1CCC(C(CCc2ccccc2)N2CCOCC2)CC1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H43Cl2N3O5S/c1-35(42(38,39)30-14-12-27(32)21-28(30)33)15-18-41-23-31(37)34-22-25-7-10-26(11-8-25)29(36-16-19-40-20-17-36)13-9-24-5-3-2-4-6-24/h2-6,12,14,21,25-26,29H,7-11,13,15-20,22-23H2,1H3,(H,34,37)
InChIKeyPKSMAWURYJWVAD-UHFFFAOYSA-N
MW640.67 g/mol
LogP4.89
Rot. Bonds14

About 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide

2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide (PubChem CID 66703322) has the molecular formula C31H43Cl2N3O5S and a molecular weight of 640.67 g/mol. Its IUPAC name is 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
PubChem CID66703322
Molecular FormulaC31H43Cl2N3O5S
Molecular Weight640.67 g/mol
Exact Mass639.23
IUPAC Name2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
SMILESCN(CCOCC(=O)NCC1CCC(C(CCc2ccccc2)N2CCOCC2)CC1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H43Cl2N3O5S/c1-35(42(38,39)30-14-12-27(32)21-28(30)33)15-18-41-23-31(37)34-22-25-7-10-26(11-8-25)29(36-16-19-40-20-17-36)13-9-24-5-3-2-4-6-24/h2-6,12,14,21,25-26,29H,7-11,13,15-20,22-23H2,1H3,(H,34,37)
InChIKeyPKSMAWURYJWVAD-UHFFFAOYSA-N
XLogP4.89
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide (CID 66703322) is 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide is CN(CCOCC(=O)NCC1CCC(C(CCc2ccccc2)N2CCOCC2)CC1)S(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide?
The InChIKey is PKSMAWURYJWVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43Cl2N3O5S/c1-35(42(38,39)30-14-12-27(32)21-28(30)33)15-18-41-23-31(37)34-22-25-7-10-26(11-8-25)29(36-16-19-40-20-17-36)13-9-24-5-3-2-4-6-24/h2-6,12,14,21,25-26,29H,7-11,13,15-20,22-23H2,1H3,(H,34,37).
What are the key properties of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide?
2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide has a molecular weight of 640.67 g/mol, XLogP of 4.89, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66703322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).