N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide

C25H34FN3O4S — CID 93128833

IUPACN-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C25H34FN3O4S/c1-18(2)14-25(30)27-21-9-12-24(28(3)4)19(15-21)16-29(17-22-6-5-13-33-22)34(31,32)23-10-7-20(26)8-11-23/h7-12,15,18,22H,5-6,13-14,16-17H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyYJSKGYQKSMZHNI-JOCHJYFZSA-N
MW491.63 g/mol
LogP4.25
Rot. Bonds10

About N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide

N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 93128833) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID93128833
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC NameN-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C25H34FN3O4S/c1-18(2)14-25(30)27-21-9-12-24(28(3)4)19(15-21)16-29(17-22-6-5-13-33-22)34(31,32)23-10-7-20(26)8-11-23/h7-12,15,18,22H,5-6,13-14,16-17H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyYJSKGYQKSMZHNI-JOCHJYFZSA-N
XLogP4.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 93128837
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93128850
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93128846
N-[3-[[(3-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93128857
N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 42817455
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
CID 46111167
N-[[2-(dimethylamino)-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93019481
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42816302

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide (CID 93128833) is N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is YJSKGYQKSMZHNI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-18(2)14-25(30)27-21-9-12-24(28(3)4)19(15-21)16-29(17-22-6-5-13-33-22)34(31,32)23-10-7-20(26)8-11-23/h7-12,15,18,22H,5-6,13-14,16-17H2,1-4H3,(H,27,30)/t22-/m1/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide?
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 491.63 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 93128833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).