1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea

C17H20ClN3O5S — CID 155248984

IUPAC1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESNCCS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O
InChIInChI=1S/C17H20ClN3O5S/c18-11-4-5-12(14(22)16(11)27(24,25)9-7-19)20-17(23)21-13-3-1-2-10-6-8-26-15(10)13/h4-6,8,13,22H,1-3,7,9,19H2,(H2,20,21,23)
InChIKeyOMHOJACAYPZAFM-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.57
Rot. Bonds5

About 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea

1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (PubChem CID 155248984) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.

Molecular Properties

Compound Name1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
PubChem CID155248984
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESNCCS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O
InChIInChI=1S/C17H20ClN3O5S/c18-11-4-5-12(14(22)16(11)27(24,25)9-7-19)20-17(23)21-13-3-1-2-10-6-8-26-15(10)13/h4-6,8,13,22H,1-3,7,9,19H2,(H2,20,21,23)
InChIKeyOMHOJACAYPZAFM-UHFFFAOYSA-N
XLogP2.57
TPSA134.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The IUPAC name of 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (CID 155248984) is 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.
What is the SMILES notation for 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The canonical SMILES for 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is NCCS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O.
What is the InChIKey of 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The InChIKey is OMHOJACAYPZAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c18-11-4-5-12(14(22)16(11)27(24,25)9-7-19)20-17(23)21-13-3-1-2-10-6-8-26-15(10)13/h4-6,8,13,22H,1-3,7,9,19H2,(H2,20,21,23).
What are the key properties of 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea has a molecular weight of 413.88 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is sourced from PubChem (CID 155248984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).