ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate

C20H19NO4S2 — CID 8816031

IUPACethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C20H19NO4S2/c1-2-25-20(22)16-10-12-17(13-11-16)27(23,24)21-19(18-9-6-14-26-18)15-7-4-3-5-8-15/h3-14,19,21H,2H2,1H3/t19-/m0/s1
InChIKeyHKBSNJKDNJMYEW-IBGZPJMESA-N
MW401.51 g/mol
LogP3.99
Rot. Bonds7

About ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate

ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate (PubChem CID 8816031) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate
PubChem CID8816031
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Nameethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C20H19NO4S2/c1-2-25-20(22)16-10-12-17(13-11-16)27(23,24)21-19(18-9-6-14-26-18)15-7-4-3-5-8-15/h3-14,19,21H,2H2,1H3/t19-/m0/s1
InChIKeyHKBSNJKDNJMYEW-IBGZPJMESA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
CID 13090015
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
N-(dithiophen-2-ylmethyl)-4-methylbenzenesulfonamide
CID 12000205
N-[(S)-phenyl(thiophen-2-yl)methyl]thiophene-2-sulfonamide
CID 8815899
N-[(R)-phenyl(thiophen-2-yl)methyl]thiophene-2-sulfonamide
CID 8815903
3-acetyl-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]benzenesulfonamide
CID 9189330
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46811420
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
4-methylsulfonyl-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46564732
ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
CID 2405740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate (CID 8816031) is ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2cccs2)cc1.
What is the InChIKey of ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate?
The InChIKey is HKBSNJKDNJMYEW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-2-25-20(22)16-10-12-17(13-11-16)27(23,24)21-19(18-9-6-14-26-18)15-7-4-3-5-8-15/h3-14,19,21H,2H2,1H3/t19-/m0/s1.
What are the key properties of ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate?
ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate has a molecular weight of 401.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(S)-phenyl(thiophen-2-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 8816031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).