1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

C22H21BrN4O3S — CID 89307162

IUPAC1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CCN(c1ccc(NC(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C22H21BrN4O3S/c1-2-14-27(31(29,30)21-8-4-3-7-20(21)23)19-11-9-18(10-12-19)26-22(28)25-16-17-6-5-13-24-15-17/h2-13,15H,1,14,16H2,(H2,25,26,28)
InChIKeyQKOIHROGVBWYEB-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.55
Rot. Bonds8

About 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 89307162) has the molecular formula C22H21BrN4O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID89307162
Molecular FormulaC22H21BrN4O3S
Molecular Weight501.41 g/mol
Exact Mass500.05
IUPAC Name1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CCN(c1ccc(NC(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C22H21BrN4O3S/c1-2-14-27(31(29,30)21-8-4-3-7-20(21)23)19-11-9-18(10-12-19)26-22(28)25-16-17-6-5-13-24-15-17/h2-13,15H,1,14,16H2,(H2,25,26,28)
InChIKeyQKOIHROGVBWYEB-UHFFFAOYSA-N
XLogP4.55
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 89307162) is 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is C=CCN(c1ccc(NC(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is QKOIHROGVBWYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3S/c1-2-14-27(31(29,30)21-8-4-3-7-20(21)23)19-11-9-18(10-12-19)26-22(28)25-16-17-6-5-13-24-15-17/h2-13,15H,1,14,16H2,(H2,25,26,28).
What are the key properties of 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 501.41 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromophenyl)sulfonyl-prop-2-enylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 89307162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).