1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea

C29H23F2N3O4S — CID 118950628

IUPAC1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1coc2ccccc12
InChIInChI=1S/C29H23F2N3O4S/c1-18-7-2-5-11-27(18)39(36,37)34-29(35)33-25(15-19-13-20(30)16-21(31)14-19)28-23(9-6-12-32-28)24-17-38-26-10-4-3-8-22(24)26/h2-14,16-17,25H,15H2,1H3,(H2,33,34,35)/t25-/m0/s1
InChIKeyMAFKLHGOHSUWSW-VWLOTQADSA-N
MW547.58 g/mol
LogP6.05
Rot. Bonds7

About 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea

1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950628) has the molecular formula C29H23F2N3O4S and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea
PubChem CID118950628
Molecular FormulaC29H23F2N3O4S
Molecular Weight547.58 g/mol
Exact Mass547.14
IUPAC Name1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1coc2ccccc12
InChIInChI=1S/C29H23F2N3O4S/c1-18-7-2-5-11-27(18)39(36,37)34-29(35)33-25(15-19-13-20(30)16-21(31)14-19)28-23(9-6-12-32-28)24-17-38-26-10-4-3-8-22(24)26/h2-14,16-17,25H,15H2,1H3,(H2,33,34,35)/t25-/m0/s1
InChIKeyMAFKLHGOHSUWSW-VWLOTQADSA-N
XLogP6.05
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950628) is 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1coc2ccccc12.
What is the InChIKey of 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea?
The InChIKey is MAFKLHGOHSUWSW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23F2N3O4S/c1-18-7-2-5-11-27(18)39(36,37)34-29(35)33-25(15-19-13-20(30)16-21(31)14-19)28-23(9-6-12-32-28)24-17-38-26-10-4-3-8-22(24)26/h2-14,16-17,25H,15H2,1H3,(H2,33,34,35)/t25-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea?
1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 547.58 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-(1-benzofuran-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).