1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea

C27H31N3O3S — CID 167263711

IUPAC1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)NC1CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)C=C1C1CC1)c1ccccc1
InChIInChI=1S/C27H31N3O3S/c1-18(20-5-3-2-4-6-20)29-27(31)30-26-12-11-24(14-25(26)21-9-10-21)34(32,33)17-19-7-8-22-15-28-16-23(22)13-19/h2-8,11,13-14,18,21,26,28H,9-10,12,15-17H2,1H3,(H2,29,30,31)
InChIKeyYMZHESJZQAWWIQ-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.26
Rot. Bonds7

About 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea

1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea (PubChem CID 167263711) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea
PubChem CID167263711
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)NC1CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)C=C1C1CC1)c1ccccc1
InChIInChI=1S/C27H31N3O3S/c1-18(20-5-3-2-4-6-20)29-27(31)30-26-12-11-24(14-25(26)21-9-10-21)34(32,33)17-19-7-8-22-15-28-16-23(22)13-19/h2-8,11,13-14,18,21,26,28H,9-10,12,15-17H2,1H3,(H2,29,30,31)
InChIKeyYMZHESJZQAWWIQ-UHFFFAOYSA-N
XLogP4.26
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea
CID 71969170
3-[2-(2,4-Dimethylphenyl)ethyl]-1-ethyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72016645
1-(4-Methylsulfonylbutan-2-yl)-3-(naphthalen-2-ylmethyl)urea
CID 75381519
9-methyl-2,2-dioxo-3-(2-phenylethyl)-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156911
N-benzyl-1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156787
1-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-N-(2-phenylethyl)methanesulfonamide
CID 60156789
9-methyl-3-(2-methylpropyl)-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156906
9-methyl-3-octyl-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156909
N-benzhydryl-4-(isobutylsulfonyl)piperidine-1-carboxamide
CID 76148517
3-methylsulfonyl-N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 121526201
(3S)-N-benzhydryl-3-(2-methylpropylsulfonyl)piperidine-1-carboxamide
CID 129564019
(4aR*,7aS*)-N,N-dimethyl-4-(2-naphthylmethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 133128314

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea (CID 167263711) is 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea is CC(NC(=O)NC1CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)C=C1C1CC1)c1ccccc1.
What is the InChIKey of 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea?
The InChIKey is YMZHESJZQAWWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-18(20-5-3-2-4-6-20)29-27(31)30-26-12-11-24(14-25(26)21-9-10-21)34(32,33)17-19-7-8-22-15-28-16-23(22)13-19/h2-8,11,13-14,18,21,26,28H,9-10,12,15-17H2,1H3,(H2,29,30,31).
What are the key properties of 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea?
1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea has a molecular weight of 477.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 167263711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).