[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate

C22H21ClN2O4S2 — CID 10277281

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate
SMILESO=C(NCc1cccs1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O4S2/c23-17-8-11-20(12-9-17)31(27,28)25-18(10-7-16-4-1-2-6-21(16)25)15-29-22(26)24-14-19-5-3-13-30-19/h1-6,8-9,11-13,18H,7,10,14-15H2,(H,24,26)
InChIKeyVTSVXYBDCZWTEL-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.84
Rot. Bonds6

About [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate (PubChem CID 10277281) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate
PubChem CID10277281
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate
SMILESO=C(NCc1cccs1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O4S2/c23-17-8-11-20(12-9-17)31(27,28)25-18(10-7-16-4-1-2-6-21(16)25)15-29-22(26)24-14-19-5-3-13-30-19/h1-6,8-9,11-13,18H,7,10,14-15H2,(H,24,26)
InChIKeyVTSVXYBDCZWTEL-UHFFFAOYSA-N
XLogP4.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate (CID 10277281) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate is O=C(NCc1cccs1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is VTSVXYBDCZWTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c23-17-8-11-20(12-9-17)31(27,28)25-18(10-7-16-4-1-2-6-21(16)25)15-29-22(26)24-14-19-5-3-13-30-19/h1-6,8-9,11-13,18H,7,10,14-15H2,(H,24,26).
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 477.01 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 10277281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).