4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid

C16H18N2O5S2 — CID 6503001

IUPAC4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid
SMILESCCNC(=O)c1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c(C)s1
InChIInChI=1S/C16H18N2O5S2/c1-3-17-15(19)13-8-14(10(2)24-13)25(22,23)18-9-11-4-6-12(7-5-11)16(20)21/h4-8,18H,3,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeySJOMMJFCCCTXFF-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.98
Rot. Bonds7

About 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid

4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid (PubChem CID 6503001) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid
PubChem CID6503001
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid
SMILESCCNC(=O)c1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c(C)s1
InChIInChI=1S/C16H18N2O5S2/c1-3-17-15(19)13-8-14(10(2)24-13)25(22,23)18-9-11-4-6-12(7-5-11)16(20)21/h4-8,18H,3,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeySJOMMJFCCCTXFF-UHFFFAOYSA-N
XLogP1.98
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid (CID 6503001) is 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid is CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)c(C)s1.
What is the InChIKey of 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid?
The InChIKey is SJOMMJFCCCTXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-3-17-15(19)13-8-14(10(2)24-13)25(22,23)18-9-11-4-6-12(7-5-11)16(20)21/h4-8,18H,3,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid?
4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 6503001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).