4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

C29H32ClFN3O5S2- — CID 139487030

IUPAC4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
SMILESCC(NS(=O)[O-])c1cc(-c2cn(C)c(=O)cc2[C@@H](NS(=O)C(C)(C)C)C2CC2)c(C(=O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H33ClFN3O5S2/c1-16(32-41(38)39)20-12-21(23(13-25(20)30)28(36)18-8-10-19(31)11-9-18)24-15-34(5)26(35)14-22(24)27(17-6-7-17)33-40(37)29(2,3)4/h8-17,27,32-33H,6-7H2,1-5H3,(H,38,39)/p-1/t16?,27-,40?/m0/s1
InChIKeySZXCFTWHSQTHLX-VDLAREPASA-M
MW621.18 g/mol
LogP5.02
Rot. Bonds10

About 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (PubChem CID 139487030) has the molecular formula C29H32ClFN3O5S2- and a molecular weight of 621.18 g/mol. Its IUPAC name is 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.

Molecular Properties

Compound Name4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
PubChem CID139487030
Molecular FormulaC29H32ClFN3O5S2-
Molecular Weight621.18 g/mol
Exact Mass620.15
IUPAC Name4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
SMILESCC(NS(=O)[O-])c1cc(-c2cn(C)c(=O)cc2[C@@H](NS(=O)C(C)(C)C)C2CC2)c(C(=O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H33ClFN3O5S2/c1-16(32-41(38)39)20-12-21(23(13-25(20)30)28(36)18-8-10-19(31)11-9-18)24-15-34(5)26(35)14-22(24)27(17-6-7-17)33-40(37)29(2,3)4/h8-17,27,32-33H,6-7H2,1-5H3,(H,38,39)/p-1/t16?,27-,40?/m0/s1
InChIKeySZXCFTWHSQTHLX-VDLAREPASA-M
XLogP5.02
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150320241
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484738
4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 151795641
4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484709
(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139493585
4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150620557
1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
CID 139484905
4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139487056
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139485039
N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide
CID 134514308
5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514722
N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 146240519

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The IUPAC name of 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (CID 139487030) is 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.
What is the SMILES notation for 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The canonical SMILES for 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is CC(NS(=O)[O-])c1cc(-c2cn(C)c(=O)cc2[C@@H](NS(=O)C(C)(C)C)C2CC2)c(C(=O)c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The InChIKey is SZXCFTWHSQTHLX-VDLAREPASA-M. The full InChI is InChI=1S/C29H33ClFN3O5S2/c1-16(32-41(38)39)20-12-21(23(13-25(20)30)28(36)18-8-10-19(31)11-9-18)24-15-34(5)26(35)14-22(24)27(17-6-7-17)33-40(37)29(2,3)4/h8-17,27,32-33H,6-7H2,1-5H3,(H,38,39)/p-1/t16?,27-,40?/m0/s1.
What are the key properties of 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine has a molecular weight of 621.18 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is sourced from PubChem (CID 139487030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).