1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide

C22H22N4O7S2 — CID 164907844

IUPAC1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide
SMILESCOc1ccc2c(S(=O)(=O)Nc3nc(OC)c(C)c(OC)n3)cn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C22H22N4O7S2/c1-14-20(32-3)23-22(24-21(14)33-4)25-34(27,28)19-13-26(18-12-15(31-2)10-11-17(18)19)35(29,30)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,23,24,25)
InChIKeyLXMRDSABTNRLCV-UHFFFAOYSA-N
MW518.57 g/mol
LogP2.80
Rot. Bonds8

About 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide

1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide (PubChem CID 164907844) has the molecular formula C22H22N4O7S2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide
PubChem CID164907844
Molecular FormulaC22H22N4O7S2
Molecular Weight518.57 g/mol
Exact Mass518.09
IUPAC Name1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide
SMILESCOc1ccc2c(S(=O)(=O)Nc3nc(OC)c(C)c(OC)n3)cn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C22H22N4O7S2/c1-14-20(32-3)23-22(24-21(14)33-4)25-34(27,28)19-13-26(18-12-15(31-2)10-11-17(18)19)35(29,30)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,23,24,25)
InChIKeyLXMRDSABTNRLCV-UHFFFAOYSA-N
XLogP2.80
TPSA138.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate
CID 10074398
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 66853930
ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate
CID 10791234
N-[4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-1H-imidazol-2-yl]acetamide
CID 155528355
6-methoxy-1-phenylindole-3-sulfonyl chloride
CID 153279336
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 155429097
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine
CID 69407357
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide (CID 164907844) is 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide is COc1ccc2c(S(=O)(=O)Nc3nc(OC)c(C)c(OC)n3)cn(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide?
The InChIKey is LXMRDSABTNRLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S2/c1-14-20(32-3)23-22(24-21(14)33-4)25-34(27,28)19-13-26(18-12-15(31-2)10-11-17(18)19)35(29,30)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,23,24,25).
What are the key properties of 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide?
1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide has a molecular weight of 518.57 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide is sourced from PubChem (CID 164907844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).