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

C27H46N4O5S — CID 59597638

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCC(N3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C27H46N4O5S/c1-21-17-25(35-6)18-22(2)27(21)37(33,34)30(5)15-16-36-20-26(32)29(4)19-23-7-9-24(10-8-23)31-13-11-28(3)12-14-31/h17-18,23-24H,7-16,19-20H2,1-6H3
InChIKeyKYTBTUINDXCQLD-UHFFFAOYSA-N
MW538.76 g/mol
LogP2.21
Rot. Bonds11

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide (PubChem CID 59597638) 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-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide
PubChem CID59597638
Molecular FormulaC27H46N4O5S
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCC(N3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C27H46N4O5S/c1-21-17-25(35-6)18-22(2)27(21)37(33,34)30(5)15-16-36-20-26(32)29(4)19-23-7-9-24(10-8-23)31-13-11-28(3)12-14-31/h17-18,23-24H,7-16,19-20H2,1-6H3
InChIKeyKYTBTUINDXCQLD-UHFFFAOYSA-N
XLogP2.21
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide (CID 59597638) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCC(N3CCN(C)CC3)CC2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide?
The InChIKey is KYTBTUINDXCQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-21-17-25(35-6)18-22(2)27(21)37(33,34)30(5)15-16-36-20-26(32)29(4)19-23-7-9-24(10-8-23)31-13-11-28(3)12-14-31/h17-18,23-24H,7-16,19-20H2,1-6H3.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide has a molecular weight of 538.76 g/mol, XLogP of 2.21, 11 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-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide is sourced from PubChem (CID 59597638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).