(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide

C22H30N4O3S — CID 97267616

IUPAC(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H30N4O3S/c1-18(26(30(3,28)29)21-7-5-4-6-8-21)22(27)23-17-19-9-11-20(12-10-19)25-15-13-24(2)14-16-25/h4-12,18H,13-17H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeySPAUHPJCDWZAAW-SFHVURJKSA-N
MW430.57 g/mol
LogP1.91
Rot. Bonds7

About (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide

(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 97267616) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID97267616
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H30N4O3S/c1-18(26(30(3,28)29)21-7-5-4-6-8-21)22(27)23-17-19-9-11-20(12-10-19)25-15-13-24(2)14-16-25/h4-12,18H,13-17H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeySPAUHPJCDWZAAW-SFHVURJKSA-N
XLogP1.91
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-2-(N-methylsulfonylanilino)propanamide
CID 700385
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015338
2-(N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 2915171
2-(N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46772863
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-phenylsulfanylpropanamide
CID 95118203
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99130813
N-[(2,5-diethylphenyl)methyl]-2-(N-methylsulfonylanilino)propanamide
CID 133202321
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315
2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 132673880
2-(N-methylsulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 132666802
(2R)-N-[(4-imidazol-1-ylphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92678303
2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 132657777

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide (CID 97267616) is (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is SPAUHPJCDWZAAW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-18(26(30(3,28)29)21-7-5-4-6-8-21)22(27)23-17-19-9-11-20(12-10-19)25-15-13-24(2)14-16-25/h4-12,18H,13-17H2,1-3H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 430.57 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 97267616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).