(2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide

C24H25IN4O6S2 — CID 164573848

IUPAC(2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(I)cc(C)cc2S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccn(C)c(=O)c2)cc1
InChIInChI=1S/C24H25IN4O6S2/c1-15-4-6-18(7-5-15)36(32,33)27-23-19(25)12-16(2)13-21(23)37(34,35)29-11-9-20(29)24(31)26-17-8-10-28(3)22(30)14-17/h4-8,10,12-14,20,27H,9,11H2,1-3H3,(H,26,31)/t20-/m0/s1
InChIKeyWKEHLBBLJQHBAA-FQEVSTJZSA-N
MW656.52 g/mol
LogP2.81
Rot. Bonds7

About (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide

(2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (PubChem CID 164573848) has the molecular formula C24H25IN4O6S2 and a molecular weight of 656.52 g/mol. Its IUPAC name is (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
PubChem CID164573848
Molecular FormulaC24H25IN4O6S2
Molecular Weight656.52 g/mol
Exact Mass656.03
IUPAC Name(2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2c(I)cc(C)cc2S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccn(C)c(=O)c2)cc1
InChIInChI=1S/C24H25IN4O6S2/c1-15-4-6-18(7-5-15)36(32,33)27-23-19(25)12-16(2)13-21(23)37(34,35)29-11-9-20(29)24(31)26-17-8-10-28(3)22(30)14-17/h4-8,10,12-14,20,27H,9,11H2,1-3H3,(H,26,31)/t20-/m0/s1
InChIKeyWKEHLBBLJQHBAA-FQEVSTJZSA-N
XLogP2.81
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
CID 174229839
(2S)-1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
CID 171442746
(2S)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
CID 171442826
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881
(2S)-N-[4-(methanesulfonamido)-3-methoxyphenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 37258868
(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894563
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2S)-N-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8760667
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (CID 164573848) is (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide is Cc1ccc(S(=O)(=O)Nc2c(I)cc(C)cc2S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccn(C)c(=O)c2)cc1.
What is the InChIKey of (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The InChIKey is WKEHLBBLJQHBAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25IN4O6S2/c1-15-4-6-18(7-5-15)36(32,33)27-23-19(25)12-16(2)13-21(23)37(34,35)29-11-9-20(29)24(31)26-17-8-10-28(3)22(30)14-17/h4-8,10,12-14,20,27H,9,11H2,1-3H3,(H,26,31)/t20-/m0/s1.
What are the key properties of (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
(2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide has a molecular weight of 656.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide is sourced from PubChem (CID 164573848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).