4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one

C30H35FN2O4S2 — CID 139484857

IUPAC4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@@H](NSC(C)(C)C)C2CC2)c1
InChIInChI=1S/C30H35FN2O4S2/c1-6-39(36,37)18-19-7-14-23(29(35)21-10-12-22(31)13-11-21)24(15-19)26-17-33(5)27(34)16-25(26)28(20-8-9-20)32-38-30(2,3)4/h7,10-17,20,28,32H,6,8-9,18H2,1-5H3/t28-/m0/s1
InChIKeyJRNLRZPAQVLUPS-NDEPHWFRSA-N
MW570.75 g/mol
LogP5.84
Rot. Bonds10

About 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one

4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139484857) has the molecular formula C30H35FN2O4S2 and a molecular weight of 570.75 g/mol. Its IUPAC name is 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
PubChem CID139484857
Molecular FormulaC30H35FN2O4S2
Molecular Weight570.75 g/mol
Exact Mass570.20
IUPAC Name4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@@H](NSC(C)(C)C)C2CC2)c1
InChIInChI=1S/C30H35FN2O4S2/c1-6-39(36,37)18-19-7-14-23(29(35)21-10-12-22(31)13-11-21)24(15-19)26-17-33(5)27(34)16-25(26)28(20-8-9-20)32-38-30(2,3)4/h7,10-17,20,28,32H,6,8-9,18H2,1-5H3/t28-/m0/s1
InChIKeyJRNLRZPAQVLUPS-NDEPHWFRSA-N
XLogP5.84
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.75
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (CID 139484857) is 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@@H](NSC(C)(C)C)C2CC2)c1.
What is the InChIKey of 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The InChIKey is JRNLRZPAQVLUPS-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35FN2O4S2/c1-6-39(36,37)18-19-7-14-23(29(35)21-10-12-22(31)13-11-21)24(15-19)26-17-33(5)27(34)16-25(26)28(20-8-9-20)32-38-30(2,3)4/h7,10-17,20,28,32H,6,8-9,18H2,1-5H3/t28-/m0/s1.
What are the key properties of 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 570.75 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(tert-butylsulfanylamino)-cyclopropylmethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139484857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).