N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide

C19H23N5O8S2 — CID 23602103

IUPACN-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(N)n(S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C19H23N5O8S2/c1-29-14-7-5-12(9-16(14)31-3)33(25,26)21-11-18-22-19(20)24(23-18)34(27,28)13-6-8-15(30-2)17(10-13)32-4/h5-10,21H,11H2,1-4H3,(H2,20,22,23)
InChIKeyNUVQVVFETXYHJH-UHFFFAOYSA-N
MW513.55 g/mol
LogP0.61
Rot. Bonds10

About N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide

N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 23602103) has the molecular formula C19H23N5O8S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID23602103
Molecular FormulaC19H23N5O8S2
Molecular Weight513.55 g/mol
Exact Mass513.10
IUPAC NameN-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(N)n(S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C19H23N5O8S2/c1-29-14-7-5-12(9-16(14)31-3)33(25,26)21-11-18-22-19(20)24(23-18)34(27,28)13-6-8-15(30-2)17(10-13)32-4/h5-10,21H,11H2,1-4H3,(H2,20,22,23)
InChIKeyNUVQVVFETXYHJH-UHFFFAOYSA-N
XLogP0.61
TPSA173.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 91967076
4-amino-3-methoxy-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 81438010
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 22209374
3,4-dimethoxy-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]benzenesulfonamide
CID 122253471
3,4-dimethoxy-N-[(6-methylpyridazin-3-yl)methyl]benzenesulfonamide
CID 110737991
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248759
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 122252837
3,4-dimethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 46778268
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 91967732
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9191426

Frequently Asked Questions

What is the IUPAC name of N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide (CID 23602103) is N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nc(N)n(S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1OC.
What is the InChIKey of N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is NUVQVVFETXYHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O8S2/c1-29-14-7-5-12(9-16(14)31-3)33(25,26)21-11-18-22-19(20)24(23-18)34(27,28)13-6-8-15(30-2)17(10-13)32-4/h5-10,21H,11H2,1-4H3,(H2,20,22,23).
What are the key properties of N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 513.55 g/mol, XLogP of 0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-amino-1-(3,4-dimethoxyphenyl)sulfonyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 23602103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).