N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride

C26H29ClN4O4S — CID 3054878

IUPACN-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride
SMILESCCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12.Cl
InChIInChI=1S/C26H28N4O4S.ClH/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33;/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29);1H
InChIKeyIYCUEKZFJZDIDX-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.46
Rot. Bonds9

About N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride

N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride (PubChem CID 3054878) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride
PubChem CID3054878
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC NameN-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride
SMILESCCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12.Cl
InChIInChI=1S/C26H28N4O4S.ClH/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33;/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29);1H
InChIKeyIYCUEKZFJZDIDX-UHFFFAOYSA-N
XLogP5.46
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride
CID 3054885
N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide
CID 59835634
N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
CID 5488121
N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride
CID 3054868
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 86738977
N-(4-amino-3-methoxyphenyl)methanesulfonamide;9-chloro-N-[2-(diethylamino)ethyl]-5-iodoacridine-4-carboxamide;N-[2-(diethylamino)ethyl]-5-iodo-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;5-iodo-9-oxo-10H-acridine-4-carboxylic acid;dihydrochloride
CID 160900996
N-[4-[[3-(2-hydroxyethoxy)acridin-9-yl]amino]-3-methoxyphenyl]methanesulfonamide
CID 90674998
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione
CID 174841228
N-[4-(methanesulfonamido)-2-methoxyphenyl]pentanamide
CID 134990532
4-N-acridin-9-yl-2-methoxy-1-N-methylbenzene-1,4-diamine
CID 10616345

Frequently Asked Questions

What is the IUPAC name of N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride?
The IUPAC name of N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride (CID 3054878) is N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride?
The canonical SMILES for N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride is CCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12.Cl.
What is the InChIKey of N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride?
The InChIKey is IYCUEKZFJZDIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S.ClH/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33;/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29);1H.
What are the key properties of N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride?
N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride has a molecular weight of 529.06 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 3054878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).