(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C22H30N4O4S — CID 100584423

IUPAC(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-17(30-21-11-9-19(10-12-21)25(3)31(4,28)29)22(27)23-18-5-7-20(8-6-18)26-15-13-24(2)14-16-26/h5-12,17H,13-16H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyPBEKBQSRAZWHCU-KRWDZBQOSA-N
MW446.57 g/mol
LogP2.24
Rot. Bonds7

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

(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 100584423) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID100584423
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-17(30-21-11-9-19(10-12-21)25(3)31(4,28)29)22(27)23-18-5-7-20(8-6-18)26-15-13-24(2)14-16-26/h5-12,17H,13-16H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyPBEKBQSRAZWHCU-KRWDZBQOSA-N
XLogP2.24
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 30857195
(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95712950
2-(4-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 17419365
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 100757502
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)propanamide
CID 95397525
(2S)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxypropanamide
CID 99131039
(2R)-N-(3,4-dimethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100576280
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 56923083
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100670859
N-(3,4-difluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133184624
(2S)-N-(2,6-diethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100754867
2-(4-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 100584423) is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is PBEKBQSRAZWHCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-17(30-21-11-9-19(10-12-21)25(3)31(4,28)29)22(27)23-18-5-7-20(8-6-18)26-15-13-24(2)14-16-26/h5-12,17H,13-16H2,1-4H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 446.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 100584423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).