6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride

C29H35ClN4O7S2 — CID 3054885

IUPAC6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12.Cl
InChIInChI=1S/C29H34N4O7S2.ClH/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38;/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32);1H
InChIKeyYLRSZTTURIYSJS-UHFFFAOYSA-N
MW651.21 g/mol
LogP5.20
Rot. Bonds14

About 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride

6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride (PubChem CID 3054885) has the molecular formula C29H35ClN4O7S2 and a molecular weight of 651.21 g/mol. Its IUPAC name is 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride.

Molecular Properties

Compound Name6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride
PubChem CID3054885
Molecular FormulaC29H35ClN4O7S2
Molecular Weight651.21 g/mol
Exact Mass650.16
IUPAC Name6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12.Cl
InChIInChI=1S/C29H34N4O7S2.ClH/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38;/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32);1H
InChIKeyYLRSZTTURIYSJS-UHFFFAOYSA-N
XLogP5.20
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride
CID 3054878
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-[[3-(2-hydroxyethoxy)acridin-9-yl]amino]-3-methoxyphenyl]methanesulfonamide
CID 90674998
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-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride
CID 3054868
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride
CID 11671576
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
4-N-acridin-9-yl-2-methoxy-1-N-methylbenzene-1,4-diamine
CID 10616345
2-chloro-5-(methanesulfonamido)-N-(3-methoxypropyl)benzamide
CID 53283791

Frequently Asked Questions

What is the IUPAC name of 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride?
The IUPAC name of 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride (CID 3054885) is 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride.
What is the SMILES notation for 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride?
The canonical SMILES for 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride is COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12.Cl.
What is the InChIKey of 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride?
The InChIKey is YLRSZTTURIYSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S2.ClH/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38;/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32);1H.
What are the key properties of 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride?
6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride has a molecular weight of 651.21 g/mol, XLogP of 5.20, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride is sourced from PubChem (CID 3054885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).