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

C23H32FN3O3S — CID 93129109

IUPACN-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
SMILESCC[C@H](C)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H32FN3O3S/c1-7-17(4)27(31(29,30)21-11-8-19(24)9-12-21)15-18-14-20(25-23(28)16(2)3)10-13-22(18)26(5)6/h8-14,16-17H,7,15H2,1-6H3,(H,25,28)/t17-/m0/s1
InChIKeyMKMAVHZZARLHAI-KRWDZBQOSA-N
MW449.59 g/mol
LogP4.48
Rot. Bonds9

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

N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide (PubChem CID 93129109) has the molecular formula C23H32FN3O3S and a molecular weight of 449.59 g/mol. Its IUPAC name is N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
PubChem CID93129109
Molecular FormulaC23H32FN3O3S
Molecular Weight449.59 g/mol
Exact Mass449.21
IUPAC NameN-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
SMILESCC[C@H](C)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H32FN3O3S/c1-7-17(4)27(31(29,30)21-11-8-19(24)9-12-21)15-18-14-20(25-23(28)16(2)3)10-13-22(18)26(5)6/h8-14,16-17H,7,15H2,1-6H3,(H,25,28)/t17-/m0/s1
InChIKeyMKMAVHZZARLHAI-KRWDZBQOSA-N
XLogP4.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.48
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]-3,3-dimethylbutanamide
CID 93129119
N-[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42817301
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42816302
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
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-[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
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
CID 93128833
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129409
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129407

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide (CID 93129109) is N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide is CC[C@H](C)N(Cc1cc(NC(=O)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]-2-methylpropanamide?
The InChIKey is MKMAVHZZARLHAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32FN3O3S/c1-7-17(4)27(31(29,30)21-11-8-19(24)9-12-21)15-18-14-20(25-23(28)16(2)3)10-13-22(18)26(5)6/h8-14,16-17H,7,15H2,1-6H3,(H,25,28)/t17-/m0/s1.
What are the key properties of N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide?
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide has a molecular weight of 449.59 g/mol, XLogP of 4.48, 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]-2-methylpropanamide is sourced from PubChem (CID 93129109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).