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

C27H28N4O7S2 — CID 171442746

IUPAC(2S)-1-[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)N4CC[C@H]4C(=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)/t23-/m0/s1
InChIKeyBIGYAFMHPWYSIY-QHCPKHFHSA-N
MW584.68 g/mol
LogP2.09
Rot. Bonds7

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

(2S)-1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide (PubChem CID 171442746) has the molecular formula C27H28N4O7S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is (2S)-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 Name(2S)-1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide
PubChem CID171442746
Molecular FormulaC27H28N4O7S2
Molecular Weight584.68 g/mol
Exact Mass584.14
IUPAC Name(2S)-1-[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)N4CC[C@H]4C(=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)/t23-/m0/s1
InChIKeyBIGYAFMHPWYSIY-QHCPKHFHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-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 (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) is (2S)-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 (2S)-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 (2S)-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)N4CC[C@H]4C(=O)Nc4ccn(C)c(=O)c4)c32)cc1.
What is the InChIKey of (2S)-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-QHCPKHFHSA-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)/t23-/m0/s1.
What are the key properties of (2S)-1-[2-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-7-yl]sulfonyl-N-(1-methyl-2-oxo-4-pyridinyl)azetidine-2-carboxamide?
(2S)-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 (2S)-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 171442746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).