1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide

C27H28N4O7S2 — CID 174229839

IUPAC1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)n2c(CO)cc3cc(C)cc(S(=O)(=O)N4CCC4C(=O)Nc4ccn(C)c(=O)c4)c32)cc1
InChIInChI=1S/C27H28N4O7S2/c1-17-4-6-22(7-5-17)39(35,36)31-21(16-32)14-19-12-18(2)13-24(26(19)31)40(37,38)30-11-9-23(30)27(34)28-20-8-10-29(3)25(33)15-20/h4-8,10,12-15,23,32H,9,11,16H2,1-3H3,(H,28,34)
InChIKeyBIGYAFMHPWYSIY-UHFFFAOYSA-N
MW584.68 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide

1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (PubChem CID 174229839) has the molecular formula C27H28N4O7S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
PubChem CID174229839
Molecular FormulaC27H28N4O7S2
Molecular Weight584.68 g/mol
Exact Mass584.14
IUPAC Name1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)n2c(CO)cc3cc(C)cc(S(=O)(=O)N4CCC4C(=O)Nc4ccn(C)c(=O)c4)c32)cc1
InChIInChI=1S/C27H28N4O7S2/c1-17-4-6-22(7-5-17)39(35,36)31-21(16-32)14-19-12-18(2)13-24(26(19)31)40(37,38)30-11-9-23(30)27(34)28-20-8-10-29(3)25(33)15-20/h4-8,10,12-15,23,32H,9,11,16H2,1-3H3,(H,28,34)
InChIKeyBIGYAFMHPWYSIY-UHFFFAOYSA-N
XLogP2.09
TPSA147.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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-[3-iodo-5-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
CID 164573848
(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
(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
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588
(2S)-N-[4-(methanesulfonamido)-3-methoxyphenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 37258868

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The IUPAC name of 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (CID 174229839) is 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide.
What is the SMILES notation for 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The canonical SMILES for 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide is Cc1ccc(S(=O)(=O)n2c(CO)cc3cc(C)cc(S(=O)(=O)N4CCC4C(=O)Nc4ccn(C)c(=O)c4)c32)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
The InChIKey is BIGYAFMHPWYSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7S2/c1-17-4-6-22(7-5-17)39(35,36)31-21(16-32)14-19-12-18(2)13-24(26(19)31)40(37,38)30-11-9-23(30)27(34)28-20-8-10-29(3)25(33)15-20/h4-8,10,12-15,23,32H,9,11,16H2,1-3H3,(H,28,34).
What are the key properties of 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide has a molecular weight of 584.68 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide is sourced from PubChem (CID 174229839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).