2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C22H30N4O4S — CID 132673880

IUPAC2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCOc1cccc(N(C(C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N4O4S/c1-17(26(31(4,28)29)20-6-5-7-21(16-20)30-3)22(27)23-18-8-10-19(11-9-18)25-14-12-24(2)13-15-25/h5-11,16-17H,12-15H2,1-4H3,(H,23,27)
InChIKeyKZSKYDPAXJYMSK-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.24
Rot. Bonds7

About 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 132673880) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID132673880
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCOc1cccc(N(C(C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N4O4S/c1-17(26(31(4,28)29)20-6-5-7-21(16-20)30-3)22(27)23-18-8-10-19(11-9-18)25-14-12-24(2)13-15-25/h5-11,16-17H,12-15H2,1-4H3,(H,23,27)
InChIKeyKZSKYDPAXJYMSK-UHFFFAOYSA-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

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99130813
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 125072382
N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132659567
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502277
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
(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
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166888
N-(2,4-dimethylphenyl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132656635
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100523475

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 132673880) is 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is COc1cccc(N(C(C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is KZSKYDPAXJYMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-17(26(31(4,28)29)20-6-5-7-21(16-20)30-3)22(27)23-18-8-10-19(11-9-18)25-14-12-24(2)13-15-25/h5-11,16-17H,12-15H2,1-4H3,(H,23,27).
What are the key properties of 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
2-(3-methoxy-N-methylsulfonylanilino)-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 2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 132673880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).