sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide

C25H24N5NaO5S — CID 42616719

IUPACsodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide
SMILESCCCc1c(OCc2ccc(S(=O)(=O)Nc3ccc(-c4nnn[n-]4)cc3)cc2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C25H25N5O5S.Na/c1-3-4-22-23(14-13-21(16(2)31)24(22)32)35-15-17-5-11-20(12-6-17)36(33,34)28-19-9-7-18(8-10-19)25-26-29-30-27-25;/h5-14H,3-4,15H2,1-2H3,(H3,26,27,28,29,30,31,32);/q;+1/p-1
InChIKeySTJQQKXJROQCFD-UHFFFAOYSA-M
MW529.55 g/mol
LogP0.74
Rot. Bonds10

About sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide

sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide (PubChem CID 42616719) has the molecular formula C25H24N5NaO5S and a molecular weight of 529.55 g/mol. Its IUPAC name is sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Namesodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide
PubChem CID42616719
Molecular FormulaC25H24N5NaO5S
Molecular Weight529.55 g/mol
Exact Mass529.14
IUPAC Namesodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide
SMILESCCCc1c(OCc2ccc(S(=O)(=O)Nc3ccc(-c4nnn[n-]4)cc3)cc2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C25H25N5O5S.Na/c1-3-4-22-23(14-13-21(16(2)31)24(22)32)35-15-17-5-11-20(12-6-17)36(33,34)28-19-9-7-18(8-10-19)25-26-29-30-27-25;/h5-14H,3-4,15H2,1-2H3,(H3,26,27,28,29,30,31,32);/q;+1/p-1
InChIKeySTJQQKXJROQCFD-UHFFFAOYSA-M
XLogP0.74
TPSA145.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
CID 11620001
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate
CID 23666068
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
4-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylamino]-N'-hydrazinylbenzenecarboximidamide
CID 142867042
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide
CID 163601401
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide?
The IUPAC name of sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide (CID 42616719) is sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide?
The canonical SMILES for sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide is CCCc1c(OCc2ccc(S(=O)(=O)Nc3ccc(-c4nnn[n-]4)cc3)cc2)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide?
The InChIKey is STJQQKXJROQCFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N5O5S.Na/c1-3-4-22-23(14-13-21(16(2)31)24(22)32)35-15-17-5-11-20(12-6-17)36(33,34)28-19-9-7-18(8-10-19)25-26-29-30-27-25;/h5-14H,3-4,15H2,1-2H3,(H3,26,27,28,29,30,31,32);/q;+1/p-1.
What are the key properties of sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide?
sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide has a molecular weight of 529.55 g/mol, XLogP of 0.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 42616719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).