benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate

C20H19NO4S2 — CID 18574180

IUPACbenzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate
SMILESO=C(NCC(c1cccs1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H19NO4S2/c22-20(25-15-16-8-3-1-4-9-16)21-14-19(18-12-7-13-26-18)27(23,24)17-10-5-2-6-11-17/h1-13,19H,14-15H2,(H,21,22)
InChIKeyXWRMWYQSBHAMFC-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.19
Rot. Bonds7

About benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate

benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate (PubChem CID 18574180) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate
PubChem CID18574180
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Namebenzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate
SMILESO=C(NCC(c1cccs1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H19NO4S2/c22-20(25-15-16-8-3-1-4-9-16)21-14-19(18-12-7-13-26-18)27(23,24)17-10-5-2-6-11-17/h1-13,19H,14-15H2,(H,21,22)
InChIKeyXWRMWYQSBHAMFC-UHFFFAOYSA-N
XLogP4.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate?
The IUPAC name of benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate (CID 18574180) is benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate?
The canonical SMILES for benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate is O=C(NCC(c1cccs1)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate?
The InChIKey is XWRMWYQSBHAMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c22-20(25-15-16-8-3-1-4-9-16)21-14-19(18-12-7-13-26-18)27(23,24)17-10-5-2-6-11-17/h1-13,19H,14-15H2,(H,21,22).
What are the key properties of benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate?
benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(benzenesulfonyl)-2-thiophen-2-ylethyl]carbamate is sourced from PubChem (CID 18574180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).