4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide

C24H31F2N3O3S — CID 125054389

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
SMILESC[C@H]1CCCN(c2ccc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C24H31F2N3O3S/c1-18-5-3-13-28(17-18)20-9-7-19(8-10-20)16-27-24(30)6-4-14-29(33(2,31)32)21-11-12-22(25)23(26)15-21/h7-12,15,18H,3-6,13-14,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyUDCFSHQQQXRFNI-SFHVURJKSA-N
MW479.59 g/mol
LogP4.06
Rot. Bonds9

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide (PubChem CID 125054389) has the molecular formula C24H31F2N3O3S and a molecular weight of 479.59 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
PubChem CID125054389
Molecular FormulaC24H31F2N3O3S
Molecular Weight479.59 g/mol
Exact Mass479.21
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
SMILESC[C@H]1CCCN(c2ccc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C24H31F2N3O3S/c1-18-5-3-13-28(17-18)20-9-7-19(8-10-20)16-27-24(30)6-4-14-29(33(2,31)32)21-11-12-22(25)23(26)15-21/h7-12,15,18H,3-6,13-14,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyUDCFSHQQQXRFNI-SFHVURJKSA-N
XLogP4.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125058011
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898689
2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897366
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53288075
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43896080
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 125054329
2-(2-fluorophenyl)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 100637147
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898806
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894977
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893722
3-(3,4-difluorophenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 35619171
N-(3,4-difluorophenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 53287648

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide (CID 125054389) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide is C[C@H]1CCCN(c2ccc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)C1.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide?
The InChIKey is UDCFSHQQQXRFNI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31F2N3O3S/c1-18-5-3-13-28(17-18)20-9-7-19(8-10-20)16-27-24(30)6-4-14-29(33(2,31)32)21-11-12-22(25)23(26)15-21/h7-12,15,18H,3-6,13-14,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1.
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide has a molecular weight of 479.59 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 125054389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).