N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C27H30N3O10S- — CID 86738977

IUPACN-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H19N3O3S.C6H12O7/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-13,24H,1-2H3,(H,22,23);2-5,7-11H,1H2,(H,12,13)/p-1/t;2-,3-,4+,5-/m.1/s1
InChIKeyXXNAQBNJPZNRSZ-IFWQJVLJSA-M
MW588.62 g/mol
LogP-0.32
Rot. Bonds10

About N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 86738977) has the molecular formula C27H30N3O10S- and a molecular weight of 588.62 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound NameN-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID86738977
Molecular FormulaC27H30N3O10S-
Molecular Weight588.62 g/mol
Exact Mass588.17
IUPAC NameN-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCOc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H19N3O3S.C6H12O7/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-13,24H,1-2H3,(H,22,23);2-5,7-11H,1H2,(H,12,13)/p-1/t;2-,3-,4+,5-/m.1/s1
InChIKeyXXNAQBNJPZNRSZ-IFWQJVLJSA-M
XLogP-0.32
TPSA221.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 5-0.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(2-hydroxyethoxy)acridin-9-yl]amino]-3-methoxyphenyl]methanesulfonamide
CID 90674998
N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
CID 5488121
N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide;hydrochloride
CID 3054878
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione
CID 174841228
6-[[9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carbonyl]amino]hexyl methanesulfonate;hydrochloride
CID 3054885
N-[4-(acridin-9-ylamino)-3-[2-hydroxyethyl(methyl)amino]phenyl]methanesulfonamide
CID 14421696
4-N-acridin-9-yl-2-methoxy-1-N-methylbenzene-1,4-diamine
CID 10616345
N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride
CID 3054868
N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride
CID 118705721
N-[3-methoxy-4-[(7-methoxy-[1,3]dioxolo[4,5-b]acridin-10-yl)amino]phenyl]methanesulfonamide
CID 15645740
N-(dimethylphosphorylmethyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]-5-methylacridine-4-carboxamide
CID 59835634
N-[2-(acridin-9-ylamino)phenyl]methanesulfonamide
CID 10428796

Frequently Asked Questions

What is the IUPAC name of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 86738977) is N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is XXNAQBNJPZNRSZ-IFWQJVLJSA-M. The full InChI is InChI=1S/C21H19N3O3S.C6H12O7/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-13,24H,1-2H3,(H,22,23);2-5,7-11H,1H2,(H,12,13)/p-1/t;2-,3-,4+,5-/m.1/s1.
What are the key properties of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 588.62 g/mol, XLogP of -0.32, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 86738977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).