1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea

C29H23ClN4O3S — CID 118950640

IUPAC1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
SMILESO=C(NCC(c1ccccc1)c1ncccc1-c1ccc2ccncc2c1)NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C29H23ClN4O3S/c30-26-10-4-5-11-27(26)38(36,37)34-29(35)33-19-25(21-7-2-1-3-8-21)28-24(9-6-15-32-28)22-13-12-20-14-16-31-18-23(20)17-22/h1-18,25H,19H2,(H2,33,34,35)
InChIKeyLXUKCANJZANIQX-UHFFFAOYSA-N
MW543.05 g/mol
LogP5.77
Rot. Bonds7

About 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea

1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea (PubChem CID 118950640) has the molecular formula C29H23ClN4O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
PubChem CID118950640
Molecular FormulaC29H23ClN4O3S
Molecular Weight543.05 g/mol
Exact Mass542.12
IUPAC Name1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
SMILESO=C(NCC(c1ccccc1)c1ncccc1-c1ccc2ccncc2c1)NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C29H23ClN4O3S/c30-26-10-4-5-11-27(26)38(36,37)34-29(35)33-19-25(21-7-2-1-3-8-21)28-24(9-6-15-32-28)22-13-12-20-14-16-31-18-23(20)17-22/h1-18,25H,19H2,(H2,33,34,35)
InChIKeyLXUKCANJZANIQX-UHFFFAOYSA-N
XLogP5.77
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea with MolForge

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Related Compounds

1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
CID 118950639
1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea
CID 118949975
1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950703
5-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950632
5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950634
2-isoquinolin-7-ylphenol
CID 68897209
2-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 4738922
1-(3-isoquinolin-7-yl-4-methylphenyl)-3-phenylurea
CID 50995965
(2S)-3-[(2-chlorophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935868
ethyl 2-[(2-chlorophenyl)sulfonylcarbamoylamino]acetate
CID 134112880
1-(2-chlorophenyl)-3-(2-chlorophenyl)sulfonylurea
CID 744684
(2S)-2-[(2-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 110347969

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea (CID 118950640) is 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea is O=C(NCC(c1ccccc1)c1ncccc1-c1ccc2ccncc2c1)NS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea?
The InChIKey is LXUKCANJZANIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O3S/c30-26-10-4-5-11-27(26)38(36,37)34-29(35)33-19-25(21-7-2-1-3-8-21)28-24(9-6-15-32-28)22-13-12-20-14-16-31-18-23(20)17-22/h1-18,25H,19H2,(H2,33,34,35).
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea?
1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea has a molecular weight of 543.05 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea is sourced from PubChem (CID 118950640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).