N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride

C24H25ClN4O5S — CID 118705721

IUPACN-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride
SMILESCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1.Cl
InChIInChI=1S/C24H24N4O5S.ClH/c1-3-4-13-34(31,32)27-16-9-12-21(23(14-16)33-2)26-24-18-7-5-6-8-20(18)25-22-15-17(28(29)30)10-11-19(22)24;/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,25,26);1H
InChIKeyIHUODVHMDHUBDL-UHFFFAOYSA-N
MW517.01 g/mol
LogP6.01
Rot. Bonds9

About N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride

N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride (PubChem CID 118705721) has the molecular formula C24H25ClN4O5S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride
PubChem CID118705721
Molecular FormulaC24H25ClN4O5S
Molecular Weight517.01 g/mol
Exact Mass516.12
IUPAC NameN-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride
SMILESCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1.Cl
InChIInChI=1S/C24H24N4O5S.ClH/c1-3-4-13-34(31,32)27-16-9-12-21(23(14-16)33-2)26-24-18-7-5-6-8-20(18)25-22-15-17(28(29)30)10-11-19(22)24;/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,25,26);1H
InChIKeyIHUODVHMDHUBDL-UHFFFAOYSA-N
XLogP6.01
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
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N-[4-[[3-(2-hydroxyethoxy)acridin-9-yl]amino]-3-methoxyphenyl]methanesulfonamide
CID 90674998
4-N-acridin-9-yl-2-methoxy-1-N-methylbenzene-1,4-diamine
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N-(2-methoxy-4-nitrophenyl)-2-phenoxyethanesulfonamide
CID 90518275
2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 30600640
1-(5-methoxy-3-nitroacridin-9-yl)-2-(4-nitrophenyl)hydrazine
CID 10597407
9-[(2-methoxy-4-nitrophenyl)methyl]acridine
CID 158713992
N-butyl-2-methoxy-4-nitroaniline
CID 43720101

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride (CID 118705721) is N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride is CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1.Cl.
What is the InChIKey of N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride?
The InChIKey is IHUODVHMDHUBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S.ClH/c1-3-4-13-34(31,32)27-16-9-12-21(23(14-16)33-2)26-24-18-7-5-6-8-20(18)25-22-15-17(28(29)30)10-11-19(22)24;/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,25,26);1H.
What are the key properties of N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride?
N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride has a molecular weight of 517.01 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 118705721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).