1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite

C22H24N3O6S- — CID 57258625

IUPAC1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite
SMILESCOC(=O)CCc1ccc(N(CC(C)OS(=O)[O-])C(=O)Nc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C22H25N3O6S/c1-15-12-18(13-23)6-10-20(15)24-22(27)25(14-16(2)31-32(28)29)19-8-4-17(5-9-19)7-11-21(26)30-3/h4-6,8-10,12,16H,7,11,14H2,1-3H3,(H,24,27)(H,28,29)/p-1
InChIKeySXVOQGARROZODT-UHFFFAOYSA-M
MW458.52 g/mol
LogP3.21
Rot. Bonds9

About 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite

1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite (PubChem CID 57258625) has the molecular formula C22H24N3O6S- and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite.

Molecular Properties

Compound Name1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite
PubChem CID57258625
Molecular FormulaC22H24N3O6S-
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite
SMILESCOC(=O)CCc1ccc(N(CC(C)OS(=O)[O-])C(=O)Nc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C22H25N3O6S/c1-15-12-18(13-23)6-10-20(15)24-22(27)25(14-16(2)31-32(28)29)19-8-4-17(5-9-19)7-11-21(26)30-3/h4-6,8-10,12,16H,7,11,14H2,1-3H3,(H,24,27)(H,28,29)/p-1
InChIKeySXVOQGARROZODT-UHFFFAOYSA-M
XLogP3.21
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite
CID 57067460
methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate
CID 22098848
methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate
CID 150352404
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 22098569
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
CID 55026326
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
1-[[1-(dimethylamino)-3-[4-[4-(3-methoxy-3-oxopropyl)phenyl]phenyl]-1-oxopropan-2-yl]-sulfinatoamino]-4-methylbenzene
CID 69113287
methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate
CID 131720261

Frequently Asked Questions

What is the IUPAC name of 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite?
The IUPAC name of 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite (CID 57258625) is 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite.
What is the SMILES notation for 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite?
The canonical SMILES for 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite is COC(=O)CCc1ccc(N(CC(C)OS(=O)[O-])C(=O)Nc2ccc(C#N)cc2C)cc1.
What is the InChIKey of 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite?
The InChIKey is SXVOQGARROZODT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N3O6S/c1-15-12-18(13-23)6-10-20(15)24-22(27)25(14-16(2)31-32(28)29)19-8-4-17(5-9-19)7-11-21(26)30-3/h4-6,8-10,12,16H,7,11,14H2,1-3H3,(H,24,27)(H,28,29)/p-1.
What are the key properties of 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite?
1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite has a molecular weight of 458.52 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite is sourced from PubChem (CID 57258625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).