(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C23H32N4O3S — CID 99971315

IUPAC(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H32N4O3S/c1-17-14-18(2)16-22(15-17)27(31(5,29)30)19(3)23(28)24-20-6-8-21(9-7-20)26-12-10-25(4)11-13-26/h6-9,14-16,19H,10-13H2,1-5H3,(H,24,28)/t19-/m1/s1
InChIKeyCWCPPVOHNZYLDA-LJQANCHMSA-N
MW444.60 g/mol
LogP2.85
Rot. Bonds6

About (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 99971315) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID99971315
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H32N4O3S/c1-17-14-18(2)16-22(15-17)27(31(5,29)30)19(3)23(28)24-20-6-8-21(9-7-20)26-12-10-25(4)11-13-26/h6-9,14-16,19H,10-13H2,1-5H3,(H,24,28)/t19-/m1/s1
InChIKeyCWCPPVOHNZYLDA-LJQANCHMSA-N
XLogP2.85
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.85
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

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99130813
2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 132673880
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 3505121
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 53288224
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166758
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166888
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)propanamide
CID 126386881
(2R)-N-(4-bromo-3-methylphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2229739

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 99971315) is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is CWCPPVOHNZYLDA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-17-14-18(2)16-22(15-17)27(31(5,29)30)19(3)23(28)24-20-6-8-21(9-7-20)26-12-10-25(4)11-13-26/h6-9,14-16,19H,10-13H2,1-5H3,(H,24,28)/t19-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 444.60 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 99971315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).