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

C25H29F2N3O5S — CID 118079155

IUPAC(4,4-difluorocyclohexyl) 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)CC1C
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
InChIKeyWRRRGUZJZJLJTF-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.00
Rot. Bonds4

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

(4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079155) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079155
Molecular FormulaC25H29F2N3O5S
Molecular Weight521.59 g/mol
Exact Mass521.18
IUPAC Name(4,4-difluorocyclohexyl) 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)CC1C
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
InChIKeyWRRRGUZJZJLJTF-UHFFFAOYSA-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

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

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Launch Full Analysis

Related Compounds

N-[2-oxo-2-(3-oxo-3,4-dihydroquinoxalin-1(2H)-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 50945050
Tert-butyl 4-[2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 88019961
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078933
(3,3-Difluorocyclobutyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078935
N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079109
(4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079153
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179
(3,3-Difluorocyclobutyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079237
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079239
(3S)-4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079444
(4,4-Difluorocyclohexyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079666
(4,4-difluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079667

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118079155) is (4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (4,4-difluorocyclohexyl) 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)CC1C.
What is the InChIKey of (4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WRRRGUZJZJLJTF-UHFFFAOYSA-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.
What are the key properties of (4,4-difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(4,4-difluorocyclohexyl) 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) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).