tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate

C20H25NO4S — CID 134943830

IUPACtert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)25-19(22)21-17-13-11-16(12-14-17)8-7-15-26(23,24)18-9-5-4-6-10-18/h4-6,9-14H,7-8,15H2,1-3H3,(H,21,22)
InChIKeyKIOSVNOMJMBOPH-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate

tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate (PubChem CID 134943830) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate
PubChem CID134943830
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Nametert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)25-19(22)21-17-13-11-16(12-14-17)8-7-15-26(23,24)18-9-5-4-6-10-18/h4-6,9-14H,7-8,15H2,1-3H3,(H,21,22)
InChIKeyKIOSVNOMJMBOPH-UHFFFAOYSA-N
XLogP4.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate (CID 134943830) is tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate?
The InChIKey is KIOSVNOMJMBOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-20(2,3)25-19(22)21-17-13-11-16(12-14-17)8-7-15-26(23,24)18-9-5-4-6-10-18/h4-6,9-14H,7-8,15H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate?
tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate has a molecular weight of 375.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate is sourced from PubChem (CID 134943830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).