2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide

C27H46N4O5S — CID 56835871

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCCN(C)CC3)C2)c(C)c1
InChIInChI=1S/C27H46N4O5S/c1-21-17-25(35-6)18-22(2)27(21)37(33,34)29(4)15-16-36-20-26(32)30(5)23-9-7-10-24(19-23)31-12-8-11-28(3)13-14-31/h17-18,23-24H,7-16,19-20H2,1-6H3/t23-,24+/m0/s1
InChIKeyVMFNMQXLOCXRTN-BJKOFHAPSA-N
MW538.76 g/mol
LogP2.36
Rot. Bonds10

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide (PubChem CID 56835871) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide
PubChem CID56835871
Molecular FormulaC27H46N4O5S
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCCN(C)CC3)C2)c(C)c1
InChIInChI=1S/C27H46N4O5S/c1-21-17-25(35-6)18-22(2)27(21)37(33,34)29(4)15-16-36-20-26(32)30(5)23-9-7-10-24(19-23)31-12-8-11-28(3)13-14-31/h17-18,23-24H,7-16,19-20H2,1-6H3/t23-,24+/m0/s1
InChIKeyVMFNMQXLOCXRTN-BJKOFHAPSA-N
XLogP2.36
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide 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-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide (CID 56835871) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCCN(C)CC3)C2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide?
The InChIKey is VMFNMQXLOCXRTN-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-21-17-25(35-6)18-22(2)27(21)37(33,34)29(4)15-16-36-20-26(32)30(5)23-9-7-10-24(19-23)31-12-8-11-28(3)13-14-31/h17-18,23-24H,7-16,19-20H2,1-6H3/t23-,24+/m0/s1.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide has a molecular weight of 538.76 g/mol, XLogP of 2.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]acetamide is sourced from PubChem (CID 56835871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).