(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C21H27FN4O3S — CID 99130813

IUPAC(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27FN4O3S/c1-16(26(30(3,28)29)20-8-4-17(22)5-9-20)21(27)23-18-6-10-19(11-7-18)25-14-12-24(2)13-15-25/h4-11,16H,12-15H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyPDVYGPSMPRTRRS-MRXNPFEDSA-N
MW434.54 g/mol
LogP2.37
Rot. Bonds6

About (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 99130813) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID99130813
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27FN4O3S/c1-16(26(30(3,28)29)20-8-4-17(22)5-9-20)21(27)23-18-6-10-19(11-7-18)25-14-12-24(2)13-15-25/h4-11,16H,12-15H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyPDVYGPSMPRTRRS-MRXNPFEDSA-N
XLogP2.37
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991418
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 43876440
2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 132673880
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100504865
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502277
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166758
N-(3,4-dimethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 53281549
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166888

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 99130813) is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is C[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is PDVYGPSMPRTRRS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-16(26(30(3,28)29)20-8-4-17(22)5-9-20)21(27)23-18-6-10-19(11-7-18)25-14-12-24(2)13-15-25/h4-11,16H,12-15H2,1-3H3,(H,23,27)/t16-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 434.54 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 99130813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).