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

C18H19ClN2O5S — CID 155249041

IUPAC1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC2)c1O)N[C@H]1CCCc2ccoc21
InChIInChI=1S/C18H19ClN2O5S/c19-12-6-7-13(15(22)17(12)27(24,25)11-4-5-11)20-18(23)21-14-3-1-2-10-8-9-26-16(10)14/h6-9,11,14,22H,1-5H2,(H2,20,21,23)/t14-/m0/s1
InChIKeySBABSCLMMSKVON-AWEZNQCLSA-N
MW410.88 g/mol
LogP3.77
Rot. Bonds4

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

1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 155249041) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
PubChem CID155249041
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC2)c1O)N[C@H]1CCCc2ccoc21
InChIInChI=1S/C18H19ClN2O5S/c19-12-6-7-13(15(22)17(12)27(24,25)11-4-5-11)20-18(23)21-14-3-1-2-10-8-9-26-16(10)14/h6-9,11,14,22H,1-5H2,(H2,20,21,23)/t14-/m0/s1
InChIKeySBABSCLMMSKVON-AWEZNQCLSA-N
XLogP3.77
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The IUPAC name of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 155249041) is 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.
What is the SMILES notation for 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC2)c1O)N[C@H]1CCCc2ccoc21.
What is the InChIKey of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The InChIKey is SBABSCLMMSKVON-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c19-12-6-7-13(15(22)17(12)27(24,25)11-4-5-11)20-18(23)21-14-3-1-2-10-8-9-26-16(10)14/h6-9,11,14,22H,1-5H2,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea has a molecular weight of 410.88 g/mol, XLogP of 3.77, 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-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 155249041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).