N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide

C26H29N4O5PS — CID 59835634

IUPACN-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C(=O)NCP(C)(C)=O)cccc12
InChIInChI=1S/C26H29N4O5PS/c1-16-8-6-9-18-23(16)29-25-19(10-7-11-20(25)26(31)27-15-36(3,4)32)24(18)28-21-13-12-17(14-22(21)35-2)30-37(5,33)34/h6-14,30H,15H2,1-5H3,(H,27,31)(H,28,29)
InChIKeyHTZUFMXGNBRPDT-UHFFFAOYSA-N
MW540.58 g/mol
LogP5.13
Rot. Bonds8

About N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide

N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide (PubChem CID 59835634) has the molecular formula C26H29N4O5PS and a molecular weight of 540.58 g/mol. Its IUPAC name is N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide.

Molecular Properties

Compound NameN-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide
PubChem CID59835634
Molecular FormulaC26H29N4O5PS
Molecular Weight540.58 g/mol
Exact Mass540.16
IUPAC NameN-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C(=O)NCP(C)(C)=O)cccc12
InChIInChI=1S/C26H29N4O5PS/c1-16-8-6-9-18-23(16)29-25-19(10-7-11-20(25)26(31)27-15-36(3,4)32)24(18)28-21-13-12-17(14-22(21)35-2)30-37(5,33)34/h6-14,30H,15H2,1-5H3,(H,27,31)(H,28,29)
InChIKeyHTZUFMXGNBRPDT-UHFFFAOYSA-N
XLogP5.13
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride
CID 3054878
6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride
CID 3054885
9-[4-(methanesulfonamido)-2-methoxy-N-methylanilino]-5-methylacridine-4-carboxamide
CID 70691398
N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
CID 5488121
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-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 86738977
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 90811123
N-[4-[[3-(2-hydroxyethoxy)acridin-9-yl]amino]-3-methoxyphenyl]methanesulfonamide
CID 90674998
9-(5-amino-2-methylanilino)-5-methylacridine-4-carboxylic acid
CID 87747349
9-[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-2-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 25019857
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 91466883
1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
CID 21274554

Frequently Asked Questions

What is the IUPAC name of N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide?
The IUPAC name of N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide (CID 59835634) is N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide.
What is the SMILES notation for N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide?
The canonical SMILES for N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide is COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C(=O)NCP(C)(C)=O)cccc12.
What is the InChIKey of N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide?
The InChIKey is HTZUFMXGNBRPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N4O5PS/c1-16-8-6-9-18-23(16)29-25-19(10-7-11-20(25)26(31)27-15-36(3,4)32)24(18)28-21-13-12-17(14-22(21)35-2)30-37(5,33)34/h6-14,30H,15H2,1-5H3,(H,27,31)(H,28,29).
What are the key properties of N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide?
N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide has a molecular weight of 540.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide is sourced from PubChem (CID 59835634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).