[(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium

C21H24N3O5S+ — CID 143092370

IUPAC[(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium
SMILESCN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2c#cc(S(C)(=O)=O)cc2)cc(OC(C)C)c1
InChIInChI=1S/C21H23N3O5S/c1-14(2)28-17-11-15(21(25)24-20(22)9-10-23-3)12-18(13-17)29-16-5-7-19(8-6-16)30(4,26)27/h5,7,9-14,23H,1-4H3,(H2,22,24,25)/p+1/b10-9-
InChIKeyISHLXSFBLBWGJJ-KTKRTIGZSA-O
MW430.51 g/mol
LogP0.89
Rot. Bonds8

About [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium

[(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium (PubChem CID 143092370) has the molecular formula C21H24N3O5S+ and a molecular weight of 430.51 g/mol. Its IUPAC name is [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium
PubChem CID143092370
Molecular FormulaC21H24N3O5S+
Molecular Weight430.51 g/mol
Exact Mass430.14
IUPAC Name[(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium
SMILESCN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2c#cc(S(C)(=O)=O)cc2)cc(OC(C)C)c1
InChIInChI=1S/C21H23N3O5S/c1-14(2)28-17-11-15(21(25)24-20(22)9-10-23-3)12-18(13-17)29-16-5-7-19(8-6-16)30(4,26)27/h5,7,9-14,23H,1-4H3,(H2,22,24,25)/p+1/b10-9-
InChIKeyISHLXSFBLBWGJJ-KTKRTIGZSA-O
XLogP0.89
TPSA119.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143406453
[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143092260
[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163955306
[(Z)-1-[[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S,3S)-3-hydroxybutan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163937289
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
CID 143152044
N-[(methylideneamino)carbamothioyl]-3-(4-methylsulfanylphenoxy)-5-propan-2-yloxybenzamide
CID 143092355
[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
CID 58528873
[(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium
CID 143336341
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
3-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
CID 143336361

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium?
The IUPAC name of [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium (CID 143092370) is [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium.
What is the SMILES notation for [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium?
The canonical SMILES for [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium is CN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2c#cc(S(C)(=O)=O)cc2)cc(OC(C)C)c1.
What is the InChIKey of [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium?
The InChIKey is ISHLXSFBLBWGJJ-KTKRTIGZSA-O. The full InChI is InChI=1S/C21H23N3O5S/c1-14(2)28-17-11-15(21(25)24-20(22)9-10-23-3)12-18(13-17)29-16-5-7-19(8-6-16)30(4,26)27/h5,7,9-14,23H,1-4H3,(H2,22,24,25)/p+1/b10-9-.
What are the key properties of [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium?
[(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium has a molecular weight of 430.51 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium is sourced from PubChem (CID 143092370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).