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

C17H19ClN2O5S — CID 155249112

IUPAC1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESCCS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCCc3ccoc32)c1O
InChIInChI=1S/C17H19ClN2O5S/c1-2-26(23,24)16-11(18)6-7-12(14(16)21)19-17(22)20-13-5-3-4-10-8-9-25-15(10)13/h6-9,13,21H,2-5H2,1H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyKWHDNBOGGFSOLB-ZDUSSCGKSA-N
MW398.87 g/mol
LogP3.63
Rot. Bonds4

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

1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 155249112) has the molecular formula C17H19ClN2O5S and a molecular weight of 398.87 g/mol. Its IUPAC name is 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
PubChem CID155249112
Molecular FormulaC17H19ClN2O5S
Molecular Weight398.87 g/mol
Exact Mass398.07
IUPAC Name1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESCCS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCCc3ccoc32)c1O
InChIInChI=1S/C17H19ClN2O5S/c1-2-26(23,24)16-11(18)6-7-12(14(16)21)19-17(22)20-13-5-3-4-10-8-9-25-15(10)13/h6-9,13,21H,2-5H2,1H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyKWHDNBOGGFSOLB-ZDUSSCGKSA-N
XLogP3.63
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylacetate
CID 146906672
1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
CID 155248984
1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
CID 155249041
1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
CID 160665520
2-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
CID 147625287
1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten
CID 161324882
tert-butyl (3S)-3-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylpiperidine-1-carboxylate;tert-butyl (3S)-3-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylpiperidine-1-carboxylate;1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea;1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea;1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate
CID 160665516
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 155248890
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-2-hydroxyphenyl]urea
CID 129315986
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
CID 155248841
1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea
CID 10269300
1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The IUPAC name of 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 155249112) is 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.
What is the SMILES notation for 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is CCS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCCc3ccoc32)c1O.
What is the InChIKey of 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The InChIKey is KWHDNBOGGFSOLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN2O5S/c1-2-26(23,24)16-11(18)6-7-12(14(16)21)19-17(22)20-13-5-3-4-10-8-9-25-15(10)13/h6-9,13,21H,2-5H2,1H3,(H2,19,20,22)/t13-/m0/s1.
What are the key properties of 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea has a molecular weight of 398.87 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 155249112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).