4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide

C28H29N3O3S — CID 4986563

IUPAC4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide
SMILESCC(C)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C28H29N3O3S/c1-20(2)21-12-14-22(15-13-21)28(32)29-27-26-11-4-3-8-23(26)19-31(27)24-9-7-10-25(18-24)35(33,34)30-16-5-6-17-30/h3-4,7-15,18,20H,5-6,16-17,19H2,1-2H3/b29-27+
InChIKeyWDKBWSGFONTJEQ-ORIPQNMZSA-N
MW487.63 g/mol
LogP5.20
Rot. Bonds5

About 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide

4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide (PubChem CID 4986563) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide.

Molecular Properties

Compound Name4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide
PubChem CID4986563
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide
SMILESCC(C)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C28H29N3O3S/c1-20(2)21-12-14-22(15-13-21)28(32)29-27-26-11-4-3-8-23(26)19-31(27)24-9-7-10-25(18-24)35(33,34)30-16-5-6-17-30/h3-4,7-15,18,20H,5-6,16-17,19H2,1-2H3/b29-27+
InChIKeyWDKBWSGFONTJEQ-ORIPQNMZSA-N
XLogP5.20
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-piperidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]thiophene-2-carboxamide
CID 3873404
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4077898
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235646
3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 133190863
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
N-(3-morpholin-4-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 7759072
1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 53278181
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide?
The IUPAC name of 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide (CID 4986563) is 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide.
What is the SMILES notation for 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide?
The canonical SMILES for 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide is CC(C)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide?
The InChIKey is WDKBWSGFONTJEQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-20(2)21-12-14-22(15-13-21)28(32)29-27-26-11-4-3-8-23(26)19-31(27)24-9-7-10-25(18-24)35(33,34)30-16-5-6-17-30/h3-4,7-15,18,20H,5-6,16-17,19H2,1-2H3/b29-27+.
What are the key properties of 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide?
4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide has a molecular weight of 487.63 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[2-(3-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-ylidene]benzamide is sourced from PubChem (CID 4986563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).