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

C22H27N3O5S — CID 6096721

IUPAC2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-17-7-9-19(10-8-17)31(28,29)25-12-11-21(26)24(13-14-25)15-16-30-22(27)23-20-6-4-3-5-18(20)2/h3-10H,11-16H2,1-2H3,(H,23,27)
InChIKeyVXDCVLRQSIYCDL-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.78
Rot. Bonds6

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

2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate (PubChem CID 6096721) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate
PubChem CID6096721
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-17-7-9-19(10-8-17)31(28,29)25-12-11-21(26)24(13-14-25)15-16-30-22(27)23-20-6-4-3-5-18(20)2/h3-10H,11-16H2,1-2H3,(H,23,27)
InChIKeyVXDCVLRQSIYCDL-UHFFFAOYSA-N
XLogP2.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.78
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-(2-methylphenyl)carbamate?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate (CID 6096721) is 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccccc3C)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate?
The InChIKey is VXDCVLRQSIYCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-17-7-9-19(10-8-17)31(28,29)25-12-11-21(26)24(13-14-25)15-16-30-22(27)23-20-6-4-3-5-18(20)2/h3-10H,11-16H2,1-2H3,(H,23,27).
What are the key properties of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate?
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(2-methylphenyl)carbamate has a molecular weight of 445.54 g/mol, XLogP of 2.78, 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-(2-methylphenyl)carbamate is sourced from PubChem (CID 6096721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).