dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate

C22H29N3O6S — CID 168646078

IUPACdimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(C)c1
InChIInChI=1S/C22H29N3O6S/c1-6-24(14-12-23-32(5,28)29)17-10-11-19(16(2)15-17)25-13-8-7-9-18(21(26)30-3)20(25)22(27)31-4/h7-11,13,15,23H,6,12,14H2,1-5H3
InChIKeySQDWCMMOVWTJTE-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.86
Rot. Bonds9

About dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate (PubChem CID 168646078) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate
PubChem CID168646078
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Namedimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(C)c1
InChIInChI=1S/C22H29N3O6S/c1-6-24(14-12-23-32(5,28)29)17-10-11-19(16(2)15-17)25-13-8-7-9-18(21(26)30-3)20(25)22(27)31-4/h7-11,13,15,23H,6,12,14H2,1-5H3
InChIKeySQDWCMMOVWTJTE-UHFFFAOYSA-N
XLogP1.86
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate (CID 168646078) is dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate is CCN(CCNS(C)(=O)=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(C)c1.
What is the InChIKey of dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate?
The InChIKey is SQDWCMMOVWTJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-6-24(14-12-23-32(5,28)29)17-10-11-19(16(2)15-17)25-13-8-7-9-18(21(26)30-3)20(25)22(27)31-4/h7-11,13,15,23H,6,12,14H2,1-5H3.
What are the key properties of dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate has a molecular weight of 463.56 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).