N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid

C26H37N5O11S — CID 110168560

IUPACN-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid
SMILESCN(CCCNCC(O)COc1ccc([N+](=O)[O-])cc1)CCCNC(=O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H35N5O7S.C2H2O4/c1-28(16-4-14-26-24(31)19-5-7-20(8-6-19)27-37(2,34)35)15-3-13-25-17-22(30)18-36-23-11-9-21(10-12-23)29(32)33;3-1(4)2(5)6/h5-12,22,25,27,30H,3-4,13-18H2,1-2H3,(H,26,31);(H,3,4)(H,5,6)
InChIKeyMPZAJEYOEGFUQY-UHFFFAOYSA-N
MW627.67 g/mol
LogP0.59
Rot. Bonds17

About N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid

N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid (PubChem CID 110168560) has the molecular formula C26H37N5O11S and a molecular weight of 627.67 g/mol. Its IUPAC name is N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid.

Molecular Properties

Compound NameN-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid
PubChem CID110168560
Molecular FormulaC26H37N5O11S
Molecular Weight627.67 g/mol
Exact Mass627.22
IUPAC NameN-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid
SMILESCN(CCCNCC(O)COc1ccc([N+](=O)[O-])cc1)CCCNC(=O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H35N5O7S.C2H2O4/c1-28(16-4-14-26-24(31)19-5-7-20(8-6-19)27-37(2,34)35)15-3-13-25-17-22(30)18-36-23-11-9-21(10-12-23)29(32)33;3-1(4)2(5)6/h5-12,22,25,27,30H,3-4,13-18H2,1-2H3,(H,26,31);(H,3,4)(H,5,6)
InChIKeyMPZAJEYOEGFUQY-UHFFFAOYSA-N
XLogP0.59
TPSA237.74 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide
CID 110168577
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
N-[4-[2-hydroxy-3-[methyl-[(6-nitroquinolin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
CID 15675910
4-ethoxy-N-[3-[3-[(4-ethoxybenzoyl)amino]propyl-methylamino]propyl]benzamide
CID 17296274
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[4-(4-fluorophenoxy)butyl]-4-(methanesulfonamido)benzamide
CID 42123150
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid?
The IUPAC name of N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid (CID 110168560) is N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid.
What is the SMILES notation for N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid?
The canonical SMILES for N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid is CN(CCCNCC(O)COc1ccc([N+](=O)[O-])cc1)CCCNC(=O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid?
The InChIKey is MPZAJEYOEGFUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7S.C2H2O4/c1-28(16-4-14-26-24(31)19-5-7-20(8-6-19)27-37(2,34)35)15-3-13-25-17-22(30)18-36-23-11-9-21(10-12-23)29(32)33;3-1(4)2(5)6/h5-12,22,25,27,30H,3-4,13-18H2,1-2H3,(H,26,31);(H,3,4)(H,5,6).
What are the key properties of N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid?
N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid has a molecular weight of 627.67 g/mol, XLogP of 0.59, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]propyl-methylamino]propyl]-4-(methanesulfonamido)benzamide;oxalic acid is sourced from PubChem (CID 110168560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).