N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide

C27H44N3O6PS — CID 143297356

IUPACN-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide
SMILESCCCN(CC[C@H](CN(C)c1ccc(CP(=O)(OCC)OCC)cc1)NC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H44N3O6PS/c1-7-19-30(38(32,33)27-16-14-26(34-6)15-17-27)20-18-24(28-4)21-29(5)25-12-10-23(11-13-25)22-37(31,35-8-2)36-9-3/h10-17,24,28H,7-9,18-22H2,1-6H3/t24-/m1/s1
InChIKeyRGMSHILUAOKKFY-XMMPIXPASA-N
MW569.71 g/mol
LogP4.98
Rot. Bonds18

About N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide

N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide (PubChem CID 143297356) has the molecular formula C27H44N3O6PS and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide
PubChem CID143297356
Molecular FormulaC27H44N3O6PS
Molecular Weight569.71 g/mol
Exact Mass569.27
IUPAC NameN-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide
SMILESCCCN(CC[C@H](CN(C)c1ccc(CP(=O)(OCC)OCC)cc1)NC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H44N3O6PS/c1-7-19-30(38(32,33)27-16-14-26(34-6)15-17-27)20-18-24(28-4)21-29(5)25-12-10-23(11-13-25)22-37(31,35-8-2)36-9-3/h10-17,24,28H,7-9,18-22H2,1-6H3/t24-/m1/s1
InChIKeyRGMSHILUAOKKFY-XMMPIXPASA-N
XLogP4.98
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
N-(diethoxyphosphorylmethyl)-4-methoxy-N-methylaniline
CID 102299987
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N-(4-ethylphenyl)-4-(4-methoxyphenoxy)-N-methylbenzenesulfonamide
CID 166311152
N,N-dibutyl-4-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
CID 2187490
[(2R)-1-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid
CID 142824566
N-[2-(hydroxyamino)oxyethyl]-4-methoxy-N-nonylbenzenesulfonamide
CID 54451158
1-[benzyl(ethoxy)phosphoryl]oxy-4-methoxybenzene
CID 137470189
1-[(dipropylsulfamoylamino)methyl]-4-methoxybenzene
CID 46406417
N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 134849971
N-[4-(dibutylsulfamoyl)phenyl]-4-methoxybenzamide
CID 4190675

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide?
The IUPAC name of N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide (CID 143297356) is N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide is CCCN(CC[C@H](CN(C)c1ccc(CP(=O)(OCC)OCC)cc1)NC)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide?
The InChIKey is RGMSHILUAOKKFY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H44N3O6PS/c1-7-19-30(38(32,33)27-16-14-26(34-6)15-17-27)20-18-24(28-4)21-29(5)25-12-10-23(11-13-25)22-37(31,35-8-2)36-9-3/h10-17,24,28H,7-9,18-22H2,1-6H3/t24-/m1/s1.
What are the key properties of N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide?
N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide has a molecular weight of 569.71 g/mol, XLogP of 4.98, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-[4-(diethoxyphosphorylmethyl)-N-methylanilino]-3-(methylamino)butyl]-4-methoxy-N-propylbenzenesulfonamide is sourced from PubChem (CID 143297356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).