7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide

C20H19N7O5S — CID 169345635

IUPAC7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
SMILESN#CC(=CNc1ccc2c(c1)oc1ccc(S(=O)(=O)N(CCO)CCO)cc12)c1nn[nH]n1
InChIInChI=1S/C20H19N7O5S/c21-11-13(20-23-25-26-24-20)12-22-14-1-3-16-17-10-15(2-4-18(17)32-19(16)9-14)33(30,31)27(5-7-28)6-8-29/h1-4,9-10,12,22,28-29H,5-8H2,(H,23,24,25,26)
InChIKeyXKXIJWFBECDNEM-UHFFFAOYSA-N
MW469.48 g/mol
LogP1.05
Rot. Bonds9

About 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide

7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide (PubChem CID 169345635) has the molecular formula C20H19N7O5S and a molecular weight of 469.48 g/mol. Its IUPAC name is 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide.

Molecular Properties

Compound Name7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
PubChem CID169345635
Molecular FormulaC20H19N7O5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
SMILESN#CC(=CNc1ccc2c(c1)oc1ccc(S(=O)(=O)N(CCO)CCO)cc12)c1nn[nH]n1
InChIInChI=1S/C20H19N7O5S/c21-11-13(20-23-25-26-24-20)12-22-14-1-3-16-17-10-15(2-4-18(17)32-19(16)9-14)33(30,31)27(5-7-28)6-8-29/h1-4,9-10,12,22,28-29H,5-8H2,(H,23,24,25,26)
InChIKeyXKXIJWFBECDNEM-UHFFFAOYSA-N
XLogP1.05
TPSA181.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
CID 169343692
3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344609
7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
CID 168581807
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344403
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid
CID 169345615
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
CID 169345602
3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342804
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 169346309

Frequently Asked Questions

What is the IUPAC name of 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide?
The IUPAC name of 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide (CID 169345635) is 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide.
What is the SMILES notation for 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide?
The canonical SMILES for 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide is N#CC(=CNc1ccc2c(c1)oc1ccc(S(=O)(=O)N(CCO)CCO)cc12)c1nn[nH]n1.
What is the InChIKey of 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide?
The InChIKey is XKXIJWFBECDNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O5S/c21-11-13(20-23-25-26-24-20)12-22-14-1-3-16-17-10-15(2-4-18(17)32-19(16)9-14)33(30,31)27(5-7-28)6-8-29/h1-4,9-10,12,22,28-29H,5-8H2,(H,23,24,25,26).
What are the key properties of 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide?
7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide has a molecular weight of 469.48 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide is sourced from PubChem (CID 169345635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).