(4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H29F2N3O5S — CID 118079153

IUPAC(4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(C(=O)OC2CCC(F)(F)CC2)C[C@@H]1C
InChIInChI=1S/C25H29F2N3O5S/c1-16-15-29(24(32)35-21-10-12-25(26,27)13-11-21)23-14-19(6-9-22(23)30(16)17(2)31)18-4-7-20(8-5-18)28-36(3,33)34/h4-9,14,16,21,28H,10-13,15H2,1-3H3/t16-/m0/s1
InChIKeyWRRRGUZJZJLJTF-INIZCTEOSA-N
MW521.59 g/mol
LogP5.00
Rot. Bonds4

About (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079153) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079153
Molecular FormulaC25H29F2N3O5S
Molecular Weight521.59 g/mol
Exact Mass521.18
IUPAC Name(4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(C(=O)OC2CCC(F)(F)CC2)C[C@@H]1C
InChIInChI=1S/C25H29F2N3O5S/c1-16-15-29(24(32)35-21-10-12-25(26,27)13-11-21)23-14-19(6-9-22(23)30(16)17(2)31)18-4-7-20(8-5-18)28-36(3,33)34/h4-9,14,16,21,28H,10-13,15H2,1-3H3/t16-/m0/s1
InChIKeyWRRRGUZJZJLJTF-INIZCTEOSA-N
XLogP5.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118079153) is (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(C(=O)OC2CCC(F)(F)CC2)C[C@@H]1C.
What is the InChIKey of (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WRRRGUZJZJLJTF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29F2N3O5S/c1-16-15-29(24(32)35-21-10-12-25(26,27)13-11-21)23-14-19(6-9-22(23)30(16)17(2)31)18-4-7-20(8-5-18)28-36(3,33)34/h4-9,14,16,21,28H,10-13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).