1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea

C22H29N3O3S — CID 130447494

IUPAC1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
SMILESCN1Cc2ccc(CS(=O)(=O)c3ccc(NC(=O)NCC(C)(C)C)cc3)cc2C1
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)15-23-21(26)24-19-7-9-20(10-8-19)29(27,28)14-16-5-6-17-12-25(4)13-18(17)11-16/h5-11H,12-15H2,1-4H3,(H2,23,24,26)
InChIKeyYUNUCMQOPLXCFS-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.77
Rot. Bonds5

About 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea

1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea (PubChem CID 130447494) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
PubChem CID130447494
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
SMILESCN1Cc2ccc(CS(=O)(=O)c3ccc(NC(=O)NCC(C)(C)C)cc3)cc2C1
InChIInChI=1S/C22H29N3O3S/c1-22(2,3)15-23-21(26)24-19-7-9-20(10-8-19)29(27,28)14-16-5-6-17-12-25(4)13-18(17)11-16/h5-11H,12-15H2,1-4H3,(H2,23,24,26)
InChIKeyYUNUCMQOPLXCFS-UHFFFAOYSA-N
XLogP3.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
CID 130447726
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671
3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide
CID 130466995
[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 167264013
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008
1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149139139
1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane
CID 145372952
1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447672
1-(4-aminophenyl)-3-(2,2-dimethylpropyl)urea
CID 61167083
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882710

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea (CID 130447494) is 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea is CN1Cc2ccc(CS(=O)(=O)c3ccc(NC(=O)NCC(C)(C)C)cc3)cc2C1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The InChIKey is YUNUCMQOPLXCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-22(2,3)15-23-21(26)24-19-7-9-20(10-8-19)29(27,28)14-16-5-6-17-12-25(4)13-18(17)11-16/h5-11H,12-15H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea has a molecular weight of 415.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 130447494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).