1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea

C40H35FN6O8S2 — CID 123588420

IUPAC1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea
SMILESCOc1ccccc1S(=O)(=O)c1ccc(NC(=O)N(Cc2cccnc2)N(Cc2cccnc2)C(=O)Nc2ccc(S(=O)(=O)c3cc(F)ccc3OC)cc2)cc1
InChIInChI=1S/C40H35FN6O8S2/c1-54-35-9-3-4-10-37(35)56(50,51)33-16-12-31(13-17-33)44-39(48)46(26-28-7-5-21-42-24-28)47(27-29-8-6-22-43-25-29)40(49)45-32-14-18-34(19-15-32)57(52,53)38-23-30(41)11-20-36(38)55-2/h3-25H,26-27H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyURUBMVCKKXSGAS-UHFFFAOYSA-N
MW810.89 g/mol
LogP6.98
Rot. Bonds12

About 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea

1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 123588420) has the molecular formula C40H35FN6O8S2 and a molecular weight of 810.89 g/mol. Its IUPAC name is 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID123588420
Molecular FormulaC40H35FN6O8S2
Molecular Weight810.89 g/mol
Exact Mass810.19
IUPAC Name1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea
SMILESCOc1ccccc1S(=O)(=O)c1ccc(NC(=O)N(Cc2cccnc2)N(Cc2cccnc2)C(=O)Nc2ccc(S(=O)(=O)c3cc(F)ccc3OC)cc2)cc1
InChIInChI=1S/C40H35FN6O8S2/c1-54-35-9-3-4-10-37(35)56(50,51)33-16-12-31(13-17-33)44-39(48)46(26-28-7-5-21-42-24-28)47(27-29-8-6-22-43-25-29)40(49)45-32-14-18-34(19-15-32)57(52,53)38-23-30(41)11-20-36(38)55-2/h3-25H,26-27H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyURUBMVCKKXSGAS-UHFFFAOYSA-N
XLogP6.98
TPSA177.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.89
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea
CID 66614223
2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
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4-methoxy-N-phenyl-3-(pyridin-3-ylmethylsulfamoyl)benzamide
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N-[2-methoxy-5-[[propyl(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]acetamide
CID 72846941
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1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
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5-fluoro-2-methoxy-N-pyridin-3-ylbenzamide
CID 34947016
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1430710
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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea (CID 123588420) is 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea is COc1ccccc1S(=O)(=O)c1ccc(NC(=O)N(Cc2cccnc2)N(Cc2cccnc2)C(=O)Nc2ccc(S(=O)(=O)c3cc(F)ccc3OC)cc2)cc1.
What is the InChIKey of 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is URUBMVCKKXSGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35FN6O8S2/c1-54-35-9-3-4-10-37(35)56(50,51)33-16-12-31(13-17-33)44-39(48)46(26-28-7-5-21-42-24-28)47(27-29-8-6-22-43-25-29)40(49)45-32-14-18-34(19-15-32)57(52,53)38-23-30(41)11-20-36(38)55-2/h3-25H,26-27H2,1-2H3,(H,44,48)(H,45,49).
What are the key properties of 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea?
1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 810.89 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-fluoro-2-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(2-methoxyphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 123588420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).