(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide

C21H25N3O5S2 — CID 129439679

IUPAC(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NN=Cc2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H25N3O5S2/c1-15(24(31(3,26)27)17-6-10-18(28-2)11-7-17)21(25)23-22-12-16-4-8-19(9-5-16)29-20-13-30-14-20/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyNUXRWXJRAFXJDC-HNNXBMFYSA-N
MW463.58 g/mol
LogP2.49
Rot. Bonds9

About (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide (PubChem CID 129439679) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide
PubChem CID129439679
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NN=Cc2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H25N3O5S2/c1-15(24(31(3,26)27)17-6-10-18(28-2)11-7-17)21(25)23-22-12-16-4-8-19(9-5-16)29-20-13-30-14-20/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyNUXRWXJRAFXJDC-HNNXBMFYSA-N
XLogP2.49
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
N-[(3,4-diethoxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2857028
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 92661298
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
(2R)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 129439619
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2856961
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40566756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide (CID 129439679) is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide is COc1ccc(N([C@@H](C)C(=O)NN=Cc2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide?
The InChIKey is NUXRWXJRAFXJDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-15(24(31(3,26)27)17-6-10-18(28-2)11-7-17)21(25)23-22-12-16-4-8-19(9-5-16)29-20-13-30-14-20/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide?
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide has a molecular weight of 463.58 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 129439679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).