benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate

C25H27NO4S — CID 11487432

IUPACbenzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate
SMILESCC(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO4S/c1-21(17-18-31(28,29)24-15-9-4-10-16-24)26(19-22-11-5-2-6-12-22)25(27)30-20-23-13-7-3-8-14-23/h2-16,21H,17-20H2,1H3
InChIKeyJXXJGZFRCMWUFU-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.08
Rot. Bonds9

About benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate

benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate (PubChem CID 11487432) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate
PubChem CID11487432
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Namebenzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate
SMILESCC(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO4S/c1-21(17-18-31(28,29)24-15-9-4-10-16-24)26(19-22-11-5-2-6-12-22)25(27)30-20-23-13-7-3-8-14-23/h2-16,21H,17-20H2,1H3
InChIKeyJXXJGZFRCMWUFU-UHFFFAOYSA-N
XLogP5.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate (CID 11487432) is benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate is CC(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate?
The InChIKey is JXXJGZFRCMWUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-21(17-18-31(28,29)24-15-9-4-10-16-24)26(19-22-11-5-2-6-12-22)25(27)30-20-23-13-7-3-8-14-23/h2-16,21H,17-20H2,1H3.
What are the key properties of benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate?
benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate has a molecular weight of 437.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(benzenesulfonyl)butan-2-yl]-N-benzylcarbamate is sourced from PubChem (CID 11487432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).