[1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium

C22H34ClN4O7S+ — CID 155059607

IUPAC[1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium
SMILESCCC(CC)Nc1c(Nc2cc(C(CO)[N+](C)(C)C)c(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O
InChIInChI=1S/C22H33ClN4O7S/c1-8-12(9-2)24-17-18(21(31)20(17)30)25-14-10-13(15(11-28)27(4,5)6)16(23)22(19(14)29)35(32,33)26(3)34-7/h10,12,15,28H,8-9,11H2,1-7H3,(H2-,24,25,29,30,31)/p+1
InChIKeyXCEMPWAAKRBBGO-UHFFFAOYSA-O
MW534.06 g/mol
LogP1.91
Rot. Bonds12

About [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium

[1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium (PubChem CID 155059607) has the molecular formula C22H34ClN4O7S+ and a molecular weight of 534.06 g/mol. Its IUPAC name is [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium.

Molecular Properties

Compound Name[1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium
PubChem CID155059607
Molecular FormulaC22H34ClN4O7S+
Molecular Weight534.06 g/mol
Exact Mass533.18
IUPAC Name[1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium
SMILESCCC(CC)Nc1c(Nc2cc(C(CO)[N+](C)(C)C)c(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O
InChIInChI=1S/C22H33ClN4O7S/c1-8-12(9-2)24-17-18(21(31)20(17)30)25-14-10-13(15(11-28)27(4,5)6)16(23)22(19(14)29)35(32,33)26(3)34-7/h10,12,15,28H,8-9,11H2,1-7H3,(H2-,24,25,29,30,31)/p+1
InChIKeyXCEMPWAAKRBBGO-UHFFFAOYSA-O
XLogP1.91
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium?
The IUPAC name of [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium (CID 155059607) is [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium.
What is the SMILES notation for [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium?
The canonical SMILES for [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium is CCC(CC)Nc1c(Nc2cc(C(CO)[N+](C)(C)C)c(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O.
What is the InChIKey of [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium?
The InChIKey is XCEMPWAAKRBBGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33ClN4O7S/c1-8-12(9-2)24-17-18(21(31)20(17)30)25-14-10-13(15(11-28)27(4,5)6)16(23)22(19(14)29)35(32,33)26(3)34-7/h10,12,15,28H,8-9,11H2,1-7H3,(H2-,24,25,29,30,31)/p+1.
What are the key properties of [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium?
[1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium has a molecular weight of 534.06 g/mol, XLogP of 1.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium is sourced from PubChem (CID 155059607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).