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

C29H33ClFN3O5S2 — CID 139484738

IUPAC4-[(S)-(tert-butylsulfinylamino)-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](NS(=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-OVCFAJSKSA-N
MW622.18 g/mol
LogP4.85
Rot. Bonds11

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

4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (PubChem CID 139484738) has the molecular formula C29H33ClFN3O5S2 and a molecular weight of 622.18 g/mol. Its IUPAC name is 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.

Molecular Properties

Compound Name4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
PubChem CID139484738
Molecular FormulaC29H33ClFN3O5S2
Molecular Weight622.18 g/mol
Exact Mass621.15
IUPAC Name4-[(S)-(tert-butylsulfinylamino)-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](NS(=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-OVCFAJSKSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The IUPAC name of 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (CID 139484738) is 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.
What is the SMILES notation for 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The canonical SMILES for 4-[(S)-(tert-butylsulfinylamino)-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](NS(=O)C(C)(C)C)C2CC2)cc1=O.
What is the InChIKey of 4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The InChIKey is OZTDVTYXEPIKJX-OVCFAJSKSA-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)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
4-[(S)-(tert-butylsulfinylamino)-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)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is sourced from PubChem (CID 139484738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).