4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

C29H33ClFN3O5S2 — CID 150320241

IUPAC4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
SMILESCn1cc(-c2cc(CCNS(=O)O)c(Cl)cc2C(=O)c2ccc(F)cc2)c([C@@H](N[S@@](=O)C(C)(C)C)C2CC2)cc1=O
InChIInChI=1S/C29H33ClFN3O5S2/c1-29(2,3)40(37)33-27(17-5-6-17)22-15-26(35)34(4)16-24(22)21-13-19(11-12-32-41(38)39)25(30)14-23(21)28(36)18-7-9-20(31)10-8-18/h7-10,13-17,27,32-33H,5-6,11-12H2,1-4H3,(H,38,39)/t27-,40-/m0/s1
InChIKeyOZTDVTYXEPIKJX-PDBZVODSSA-N
MW622.18 g/mol
LogP4.85
Rot. Bonds11

About 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (PubChem CID 150320241) has the molecular formula C29H33ClFN3O5S2 and a molecular weight of 622.18 g/mol. Its IUPAC name is 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.

Molecular Properties

Compound Name4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
PubChem CID150320241
Molecular FormulaC29H33ClFN3O5S2
Molecular Weight622.18 g/mol
Exact Mass621.15
IUPAC Name4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
SMILESCn1cc(-c2cc(CCNS(=O)O)c(Cl)cc2C(=O)c2ccc(F)cc2)c([C@@H](N[S@@](=O)C(C)(C)C)C2CC2)cc1=O
InChIInChI=1S/C29H33ClFN3O5S2/c1-29(2,3)40(37)33-27(17-5-6-17)22-15-26(35)34(4)16-24(22)21-13-19(11-12-32-41(38)39)25(30)14-23(21)28(36)18-7-9-20(31)10-8-18/h7-10,13-17,27,32-33H,5-6,11-12H2,1-4H3,(H,38,39)/t27-,40-/m0/s1
InChIKeyOZTDVTYXEPIKJX-PDBZVODSSA-N
XLogP4.85
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.18
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484738
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139487030
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
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
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139485039
(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139493585
(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
CID 139484853
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
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
5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514722

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The IUPAC name of 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (CID 150320241) is 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.
What is the SMILES notation for 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The canonical SMILES for 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is Cn1cc(-c2cc(CCNS(=O)O)c(Cl)cc2C(=O)c2ccc(F)cc2)c([C@@H](N[S@@](=O)C(C)(C)C)C2CC2)cc1=O.
What is the InChIKey of 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The InChIKey is OZTDVTYXEPIKJX-PDBZVODSSA-N. The full InChI is InChI=1S/C29H33ClFN3O5S2/c1-29(2,3)40(37)33-27(17-5-6-17)22-15-26(35)34(4)16-24(22)21-13-19(11-12-32-41(38)39)25(30)14-23(21)28(36)18-7-9-20(31)10-8-18/h7-10,13-17,27,32-33H,5-6,11-12H2,1-4H3,(H,38,39)/t27-,40-/m0/s1.
What are the key properties of 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine has a molecular weight of 622.18 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is sourced from PubChem (CID 150320241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).