1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane

C27H33Cl2N3O3S — CID 145372952

IUPAC1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane
SMILESCC.CC.O=C(NCc1cccc(Cl)c1Cl)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C23H21Cl2N3O3S.2C2H6/c24-21-3-1-2-17(22(21)25)13-27-23(29)28-19-6-8-20(9-7-19)32(30,31)14-15-4-5-16-11-26-12-18(16)10-15;2*1-2/h1-10,26H,11-14H2,(H2,27,28,29);2*1-2H3
InChIKeyOADPILRDZJJTEX-UHFFFAOYSA-N
MW550.55 g/mol
LogP6.94
Rot. Bonds6

About 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane

1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane (PubChem CID 145372952) has the molecular formula C27H33Cl2N3O3S and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane
PubChem CID145372952
Molecular FormulaC27H33Cl2N3O3S
Molecular Weight550.55 g/mol
Exact Mass549.16
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane
SMILESCC.CC.O=C(NCc1cccc(Cl)c1Cl)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C23H21Cl2N3O3S.2C2H6/c24-21-3-1-2-17(22(21)25)13-27-23(29)28-19-6-8-20(9-7-19)32(30,31)14-15-4-5-16-11-26-12-18(16)10-15;2*1-2/h1-10,26H,11-14H2,(H2,27,28,29);2*1-2H3
InChIKeyOADPILRDZJJTEX-UHFFFAOYSA-N
XLogP6.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[(2-chlorophenyl)methyl]-3-(4-ethylsulfonylphenyl)urea
CID 47033294
1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-[(2,3-dichlorophenyl)methyl]urea
CID 130447348
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149139139
1-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165068871
1-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(3-fluorophenyl)urea
CID 105357655
4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one
CID 130466990
1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
CID 130447494

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane (CID 145372952) is 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane is CC.CC.O=C(NCc1cccc(Cl)c1Cl)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane?
The InChIKey is OADPILRDZJJTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S.2C2H6/c24-21-3-1-2-17(22(21)25)13-27-23(29)28-19-6-8-20(9-7-19)32(30,31)14-15-4-5-16-11-26-12-18(16)10-15;2*1-2/h1-10,26H,11-14H2,(H2,27,28,29);2*1-2H3.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane?
1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane has a molecular weight of 550.55 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane is sourced from PubChem (CID 145372952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).