(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide

C20H18N6O5S — CID 26705757

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
SMILESCS(=O)(=O)CC[C@H](C(=O)Nc1ccc(-n2cnnn2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N6O5S/c1-32(30,31)11-10-17(26-19(28)15-4-2-3-5-16(15)20(26)29)18(27)22-13-6-8-14(9-7-13)25-12-21-23-24-25/h2-9,12,17H,10-11H2,1H3,(H,22,27)/t17-/m1/s1
InChIKeyMJFRPWVXCZQTOP-QGZVFWFLSA-N
MW454.47 g/mol
LogP0.70
Rot. Bonds7

About (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide (PubChem CID 26705757) has the molecular formula C20H18N6O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
PubChem CID26705757
Molecular FormulaC20H18N6O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
SMILESCS(=O)(=O)CC[C@H](C(=O)Nc1ccc(-n2cnnn2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N6O5S/c1-32(30,31)11-10-17(26-19(28)15-4-2-3-5-16(15)20(26)29)18(27)22-13-6-8-14(9-7-13)25-12-21-23-24-25/h2-9,12,17H,10-11H2,1H3,(H,22,27)/t17-/m1/s1
InChIKeyMJFRPWVXCZQTOP-QGZVFWFLSA-N
XLogP0.70
TPSA144.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
(4-acetamidophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288393
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288394
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2S)-2-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 79022947
2-bromo-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 62854275
2-(1,3-dioxoisoindol-2-yl)-N-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-phenylpropanamide
CID 55780672
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
CID 24535373
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide (CID 26705757) is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide is CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(-n2cnnn2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide?
The InChIKey is MJFRPWVXCZQTOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N6O5S/c1-32(30,31)11-10-17(26-19(28)15-4-2-3-5-16(15)20(26)29)18(27)22-13-6-8-14(9-7-13)25-12-21-23-24-25/h2-9,12,17H,10-11H2,1H3,(H,22,27)/t17-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide has a molecular weight of 454.47 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide is sourced from PubChem (CID 26705757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).