N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide

C25H36FN3O3S — CID 93129119

IUPACN-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
SMILESCC[C@H](C)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H36FN3O3S/c1-8-18(2)29(33(31,32)22-12-9-20(26)10-13-22)17-19-15-21(11-14-23(19)28(6)7)27-24(30)16-25(3,4)5/h9-15,18H,8,16-17H2,1-7H3,(H,27,30)/t18-/m0/s1
InChIKeyBKYWUWMAGITLEM-SFHVURJKSA-N
MW477.65 g/mol
LogP5.26
Rot. Bonds9

About N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide

N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide (PubChem CID 93129119) has the molecular formula C25H36FN3O3S and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
PubChem CID93129119
Molecular FormulaC25H36FN3O3S
Molecular Weight477.65 g/mol
Exact Mass477.25
IUPAC NameN-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
SMILESCC[C@H](C)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H36FN3O3S/c1-8-18(2)29(33(31,32)22-12-9-20(26)10-13-22)17-19-15-21(11-14-23(19)28(6)7)27-24(30)16-25(3,4)5/h9-15,18H,8,16-17H2,1-7H3,(H,27,30)/t18-/m0/s1
InChIKeyBKYWUWMAGITLEM-SFHVURJKSA-N
XLogP5.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93129109
N-[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42817301
N-butan-2-yl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]cyclopropanecarboxamide
CID 42817209
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
CID 46111167
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42816862
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 42816828
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42816302
N-[3-[[acetyl(butan-2-yl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 24711965
N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 42817455

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide (CID 93129119) is N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide is CC[C@H](C)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide?
The InChIKey is BKYWUWMAGITLEM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H36FN3O3S/c1-8-18(2)29(33(31,32)22-12-9-20(26)10-13-22)17-19-15-21(11-14-23(19)28(6)7)27-24(30)16-25(3,4)5/h9-15,18H,8,16-17H2,1-7H3,(H,27,30)/t18-/m0/s1.
What are the key properties of N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide?
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide has a molecular weight of 477.65 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 93129119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).