2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate

C23H29N3O5S — CID 6096742

IUPAC2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H29N3O5S/c1-17-4-8-21(9-5-17)32(29,30)26-11-10-22(27)25(12-13-26)14-15-31-23(28)24-20-7-6-18(2)19(3)16-20/h4-9,16H,10-15H2,1-3H3,(H,24,28)
InChIKeyKLMSIEJQUIZDRC-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate

2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate (PubChem CID 6096742) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate
PubChem CID6096742
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C23H29N3O5S/c1-17-4-8-21(9-5-17)32(29,30)26-11-10-22(27)25(12-13-26)14-15-31-23(28)24-20-7-6-18(2)19(3)16-20/h4-9,16H,10-15H2,1-3H3,(H,24,28)
InChIKeyKLMSIEJQUIZDRC-UHFFFAOYSA-N
XLogP3.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate (CID 6096742) is 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate?
The InChIKey is KLMSIEJQUIZDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-17-4-8-21(9-5-17)32(29,30)26-11-10-22(27)25(12-13-26)14-15-31-23(28)24-20-7-6-18(2)19(3)16-20/h4-9,16H,10-15H2,1-3H3,(H,24,28).
What are the key properties of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate?
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate has a molecular weight of 459.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate is sourced from PubChem (CID 6096742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).