4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide

C26H37N3O3S — CID 125058011

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H37N3O3S/c1-20-7-5-13-28(19-20)24-11-9-23(10-12-24)18-27-26(30)8-6-14-29(33(4,31)32)25-16-21(2)15-22(3)17-25/h9-12,15-17,20H,5-8,13-14,18-19H2,1-4H3,(H,27,30)/t20-/m0/s1
InChIKeyOEQSHGNKKRNCFK-FQEVSTJZSA-N
MW471.67 g/mol
LogP4.40
Rot. Bonds9

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide (PubChem CID 125058011) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
PubChem CID125058011
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H37N3O3S/c1-20-7-5-13-28(19-20)24-11-9-23(10-12-24)18-27-26(30)8-6-14-29(33(4,31)32)25-16-21(2)15-22(3)17-25/h9-12,15-17,20H,5-8,13-14,18-19H2,1-4H3,(H,27,30)/t20-/m0/s1
InChIKeyOEQSHGNKKRNCFK-FQEVSTJZSA-N
XLogP4.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.40
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-(3,4-difluoro-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125054389
N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288361
2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897366
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898689
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893722
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43896080
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53288075
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 125054329
4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 133219457
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894977
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 53288224
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897064

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide (CID 125058011) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide is Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide?
The InChIKey is OEQSHGNKKRNCFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-20-7-5-13-28(19-20)24-11-9-23(10-12-24)18-27-26(30)8-6-14-29(33(4,31)32)25-16-21(2)15-22(3)17-25/h9-12,15-17,20H,5-8,13-14,18-19H2,1-4H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide has a molecular weight of 471.67 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 125058011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).