1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine

C20H32N6O5S — CID 155137806

IUPAC1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine
SMILESC=Nc1cc(OC)c(OCOC)cc1/C(=N/C)N1CCN(C2(CNS(N)(=O)=O)CC2)CC1
InChIInChI=1S/C20H32N6O5S/c1-22-16-12-17(30-4)18(31-14-29-3)11-15(16)19(23-2)25-7-9-26(10-8-25)20(5-6-20)13-24-32(21,27)28/h11-12,24H,1,5-10,13-14H2,2-4H3,(H2,21,27,28)/b23-19-
InChIKeyQBMAJYTYRPTTQZ-NMWGTECJSA-N
MW468.58 g/mol
LogP0.33
Rot. Bonds10

About 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine

1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine (PubChem CID 155137806) has the molecular formula C20H32N6O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine.

Molecular Properties

Compound Name1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine
PubChem CID155137806
Molecular FormulaC20H32N6O5S
Molecular Weight468.58 g/mol
Exact Mass468.22
IUPAC Name1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine
SMILESC=Nc1cc(OC)c(OCOC)cc1/C(=N/C)N1CCN(C2(CNS(N)(=O)=O)CC2)CC1
InChIInChI=1S/C20H32N6O5S/c1-22-16-12-17(30-4)18(31-14-29-3)11-15(16)19(23-2)25-7-9-26(10-8-25)20(5-6-20)13-24-32(21,27)28/h11-12,24H,1,5-10,13-14H2,2-4H3,(H2,21,27,28)/b23-19-
InChIKeyQBMAJYTYRPTTQZ-NMWGTECJSA-N
XLogP0.33
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5-sulfamoylbenzamide
CID 2561314
4,5-dimethoxy-N,N'-dimethyl-2-(methylideneamino)benzenecarboximidamide
CID 71206505
2-methoxy-5-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methylsulfamoyl]benzamide
CID 146024591
N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine
CID 144685745
1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine
CID 151425233
N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine
CID 157041139
2-methoxy-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 56672420
3,4-dimethoxy-N-[(1-methyl-4-morpholin-4-ylpiperidin-4-yl)methyl]benzamide
CID 112505028
(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 53194204
4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide
CID 165115746
[4,5-dimethoxy-2-(methylideneamino)phenoxy]methanamine
CID 145181337
1-[(E)-2-amino-1-(2-amino-4,5-dimethoxyphenyl)ethenyl]-3-[2-(sulfamoylamino)ethyl]azetidine
CID 163274995

Frequently Asked Questions

What is the IUPAC name of 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine?
The IUPAC name of 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine (CID 155137806) is 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine.
What is the SMILES notation for 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine?
The canonical SMILES for 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine is C=Nc1cc(OC)c(OCOC)cc1/C(=N/C)N1CCN(C2(CNS(N)(=O)=O)CC2)CC1.
What is the InChIKey of 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine?
The InChIKey is QBMAJYTYRPTTQZ-NMWGTECJSA-N. The full InChI is InChI=1S/C20H32N6O5S/c1-22-16-12-17(30-4)18(31-14-29-3)11-15(16)19(23-2)25-7-9-26(10-8-25)20(5-6-20)13-24-32(21,27)28/h11-12,24H,1,5-10,13-14H2,2-4H3,(H2,21,27,28)/b23-19-.
What are the key properties of 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine?
1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine has a molecular weight of 468.58 g/mol, XLogP of 0.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-[4-methoxy-5-(methoxymethoxy)-2-(methylideneamino)phenyl]-N-methylcarbonimidoyl]-4-[1-[(sulfamoylamino)methyl]cyclopropyl]piperazine is sourced from PubChem (CID 155137806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).