N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide

C22H33FN4O6S — CID 139460553

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide
SMILESCC(C)[C@@H](NS(=O)(=O)CCCCNC1C(=O)NC(=O)NC1O)c1cc(F)cc(OCC2CC2)c1
InChIInChI=1S/C22H33FN4O6S/c1-13(2)18(15-9-16(23)11-17(10-15)33-12-14-5-6-14)27-34(31,32)8-4-3-7-24-19-20(28)25-22(30)26-21(19)29/h9-11,13-14,18-20,24,27-28H,3-8,12H2,1-2H3,(H2,25,26,29,30)/t18-,19?,20?/m1/s1
InChIKeyMGDCOQTXEIDRLR-XEVCZEQESA-N
MW500.59 g/mol
LogP1.13
Rot. Bonds13

About N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide (PubChem CID 139460553) has the molecular formula C22H33FN4O6S and a molecular weight of 500.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide
PubChem CID139460553
Molecular FormulaC22H33FN4O6S
Molecular Weight500.59 g/mol
Exact Mass500.21
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide
SMILESCC(C)[C@@H](NS(=O)(=O)CCCCNC1C(=O)NC(=O)NC1O)c1cc(F)cc(OCC2CC2)c1
InChIInChI=1S/C22H33FN4O6S/c1-13(2)18(15-9-16(23)11-17(10-15)33-12-14-5-6-14)27-34(31,32)8-4-3-7-24-19-20(28)25-22(30)26-21(19)29/h9-11,13-14,18-20,24,27-28H,3-8,12H2,1-2H3,(H2,25,26,29,30)/t18-,19?,20?/m1/s1
InChIKeyMGDCOQTXEIDRLR-XEVCZEQESA-N
XLogP1.13
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide
CID 139460708
2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid
CID 135186535
2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
CID 135186512
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
(1S)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylethanamine
CID 135220431
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
5-amino-N-[2-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134546050
N-[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-5-(2-hydroxy-4-oxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 135198126
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53234060
6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 159747029

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide (CID 139460553) is N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide is CC(C)[C@@H](NS(=O)(=O)CCCCNC1C(=O)NC(=O)NC1O)c1cc(F)cc(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide?
The InChIKey is MGDCOQTXEIDRLR-XEVCZEQESA-N. The full InChI is InChI=1S/C22H33FN4O6S/c1-13(2)18(15-9-16(23)11-17(10-15)33-12-14-5-6-14)27-34(31,32)8-4-3-7-24-19-20(28)25-22(30)26-21(19)29/h9-11,13-14,18-20,24,27-28H,3-8,12H2,1-2H3,(H2,25,26,29,30)/t18-,19?,20?/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide has a molecular weight of 500.59 g/mol, XLogP of 1.13, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide is sourced from PubChem (CID 139460553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).