1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea

C27H21Br2F4N5O3S — CID 122647586

IUPAC1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea
SMILESO=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C27H21Br2F4N5O3S/c28-21-3-1-5-34-25(21)23(11-15-7-17(30)13-18(31)8-15)36-27(39)38-42(40,41)37-24(26-22(29)4-2-6-35-26)12-16-9-19(32)14-20(33)10-16/h1-10,13-14,23-24,37H,11-12H2,(H2,36,38,39)/t23-,24-/m0/s1
InChIKeyIBYRVNWLBJSDCX-ZEQRLZLVSA-N
MW731.36 g/mol
LogP5.96
Rot. Bonds10

About 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea

1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea (PubChem CID 122647586) has the molecular formula C27H21Br2F4N5O3S and a molecular weight of 731.36 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea
PubChem CID122647586
Molecular FormulaC27H21Br2F4N5O3S
Molecular Weight731.36 g/mol
Exact Mass728.97
IUPAC Name1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea
SMILESO=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br
InChIInChI=1S/C27H21Br2F4N5O3S/c28-21-3-1-5-34-25(21)23(11-15-7-17(30)13-18(31)8-15)36-27(39)38-42(40,41)37-24(26-22(29)4-2-6-35-26)12-16-9-19(32)14-20(33)10-16/h1-10,13-14,23-24,37H,11-12H2,(H2,36,38,39)/t23-,24-/m0/s1
InChIKeyIBYRVNWLBJSDCX-ZEQRLZLVSA-N
XLogP5.96
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.36
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea?
The IUPAC name of 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea (CID 122647586) is 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea is O=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea?
The InChIKey is IBYRVNWLBJSDCX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H21Br2F4N5O3S/c28-21-3-1-5-34-25(21)23(11-15-7-17(30)13-18(31)8-15)36-27(39)38-42(40,41)37-24(26-22(29)4-2-6-35-26)12-16-9-19(32)14-20(33)10-16/h1-10,13-14,23-24,37H,11-12H2,(H2,36,38,39)/t23-,24-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea?
1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea has a molecular weight of 731.36 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-[[(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]sulfamoyl]urea is sourced from PubChem (CID 122647586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).