4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide

C19H24F2N2O5S — CID 132766788

IUPAC4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)NC(=O)C1CCC(F)(F)CC1)OC(C(C)C)C(=O)N2
InChIInChI=1S/C19H24F2N2O5S/c1-10(2)16-18(25)22-13-8-11(3)15(9-14(13)28-16)29(26,27)23-17(24)12-4-6-19(20,21)7-5-12/h8-10,12,16H,4-7H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVBFWCEBLXCLKDC-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.98
Rot. Bonds4

About 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide (PubChem CID 132766788) has the molecular formula C19H24F2N2O5S and a molecular weight of 430.47 g/mol. Its IUPAC name is 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide
PubChem CID132766788
Molecular FormulaC19H24F2N2O5S
Molecular Weight430.47 g/mol
Exact Mass430.14
IUPAC Name4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)NC(=O)C1CCC(F)(F)CC1)OC(C(C)C)C(=O)N2
InChIInChI=1S/C19H24F2N2O5S/c1-10(2)16-18(25)22-13-8-11(3)15(9-14(13)28-16)29(26,27)23-17(24)12-4-6-19(20,21)7-5-12/h8-10,12,16H,4-7H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVBFWCEBLXCLKDC-UHFFFAOYSA-N
XLogP2.98
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 132767171
N-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
CID 132766228
2,6-dimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 171133646
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 46288883
(3R)-N-[(2S)-butan-2-yl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734195
2,6-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 171138562
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 92865876
N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 82355180
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 46288910
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 50764778
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide (CID 132766788) is 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide is Cc1cc2c(cc1S(=O)(=O)NC(=O)C1CCC(F)(F)CC1)OC(C(C)C)C(=O)N2.
What is the InChIKey of 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide?
The InChIKey is VBFWCEBLXCLKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O5S/c1-10(2)16-18(25)22-13-8-11(3)15(9-14(13)28-16)29(26,27)23-17(24)12-4-6-19(20,21)7-5-12/h8-10,12,16H,4-7H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(6-methyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-7-yl)sulfonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 132766788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).