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

C21H21FN3O6S- — CID 57067460

IUPAC1-[N-[(4-cyano-3-fluorophenyl)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)c(F)c2)cc1
InChIInChI=1S/C21H22FN3O6S/c1-14(31-32(28)29)13-25(18-8-3-15(4-9-18)5-10-20(26)30-2)21(27)24-17-7-6-16(12-23)19(22)11-17/h3-4,6-9,11,14H,5,10,13H2,1-2H3,(H,24,27)(H,28,29)/p-1
InChIKeyBTKQIJRMFMNZBO-UHFFFAOYSA-M
MW462.48 g/mol
LogP3.04
Rot. Bonds9

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

1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite (PubChem CID 57067460) has the molecular formula C21H21FN3O6S- and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite.

Molecular Properties

Compound Name1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite
PubChem CID57067460
Molecular FormulaC21H21FN3O6S-
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Name1-[N-[(4-cyano-3-fluorophenyl)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)c(F)c2)cc1
InChIInChI=1S/C21H22FN3O6S/c1-14(31-32(28)29)13-25(18-8-3-15(4-9-18)5-10-20(26)30-2)21(27)24-17-7-6-16(12-23)19(22)11-17/h3-4,6-9,11,14H,5,10,13H2,1-2H3,(H,24,27)(H,28,29)/p-1
InChIKeyBTKQIJRMFMNZBO-UHFFFAOYSA-M
XLogP3.04
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.04
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-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite
CID 57258625
methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate
CID 131720261
methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate
CID 150352404
methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate
CID 22098848
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
methyl 3-(2-cyano-5-fluorophenyl)propanoate
CID 165345425
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
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
2-(4-cyano-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
CID 115367320
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 55057780

Frequently Asked Questions

What is the IUPAC name of 1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite?
The IUPAC name of 1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite (CID 57067460) is 1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite.
What is the SMILES notation for 1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite?
The canonical SMILES for 1-[N-[(4-cyano-3-fluorophenyl)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)c(F)c2)cc1.
What is the InChIKey of 1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite?
The InChIKey is BTKQIJRMFMNZBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22FN3O6S/c1-14(31-32(28)29)13-25(18-8-3-15(4-9-18)5-10-20(26)30-2)21(27)24-17-7-6-16(12-23)19(22)11-17/h3-4,6-9,11,14H,5,10,13H2,1-2H3,(H,24,27)(H,28,29)/p-1.
What are the key properties of 1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite?
1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite has a molecular weight of 462.48 g/mol, XLogP of 3.04, 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-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite is sourced from PubChem (CID 57067460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).