benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate

C20H19NO4S2 — CID 25107614

IUPACbenzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C20H19NO4S2/c1-15-9-11-17(12-10-15)27(23,24)19(18-8-5-13-26-18)21-20(22)25-14-16-6-3-2-4-7-16/h2-13,19H,14H2,1H3,(H,21,22)
InChIKeyQCAWQIJBIHKCHR-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.46
Rot. Bonds6

About benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate

benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate (PubChem CID 25107614) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
PubChem CID25107614
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Namebenzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C20H19NO4S2/c1-15-9-11-17(12-10-15)27(23,24)19(18-8-5-13-26-18)21-20(22)25-14-16-6-3-2-4-7-16/h2-13,19H,14H2,1H3,(H,21,22)
InChIKeyQCAWQIJBIHKCHR-UHFFFAOYSA-N
XLogP4.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid
CID 22757837
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 7062378
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064297

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate?
The IUPAC name of benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate (CID 25107614) is benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate?
The canonical SMILES for benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate is Cc1ccc(S(=O)(=O)C(NC(=O)OCc2ccccc2)c2cccs2)cc1.
What is the InChIKey of benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate?
The InChIKey is QCAWQIJBIHKCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-15-9-11-17(12-10-15)27(23,24)19(18-8-5-13-26-18)21-20(22)25-14-16-6-3-2-4-7-16/h2-13,19H,14H2,1H3,(H,21,22).
What are the key properties of benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate?
benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate is sourced from PubChem (CID 25107614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).