1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea

C22H22N4O3S — CID 135228017

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H22N4O3S/c27-22(24-15-17-9-12-23-13-10-17)25-20-5-7-21(8-6-20)30(28,29)26-14-11-18-3-1-2-4-19(18)16-26/h1-10,12-13H,11,14-16H2,(H2,24,25,27)
InChIKeyBVZCLFOPVBHYDL-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.15
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135228017) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135228017
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H22N4O3S/c27-22(24-15-17-9-12-23-13-10-17)25-20-5-7-21(8-6-20)30(28,29)26-14-11-18-3-1-2-4-19(18)16-26/h1-10,12-13H,11,14-16H2,(H2,24,25,27)
InChIKeyBVZCLFOPVBHYDL-UHFFFAOYSA-N
XLogP3.15
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135228017) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is BVZCLFOPVBHYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-22(24-15-17-9-12-23-13-10-17)25-20-5-7-21(8-6-20)30(28,29)26-14-11-18-3-1-2-4-19(18)16-26/h1-10,12-13H,11,14-16H2,(H2,24,25,27).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 422.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135228017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).