N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide

C20H29N3O5S — CID 93060765

IUPACN-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NC1CCCCCC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C20H29N3O5S/c1-13-10-16-17(28-14(2)20(25)22-16)11-18(13)29(26,27)23(3)12-19(24)21-15-8-6-4-5-7-9-15/h10-11,14-15H,4-9,12H2,1-3H3,(H,21,24)(H,22,25)/t14-/m1/s1
InChIKeyWSCGUEZIEVZHSW-CQSZACIVSA-N
MW423.54 g/mol
LogP2.17
Rot. Bonds5

About N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide

N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide (PubChem CID 93060765) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
PubChem CID93060765
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC NameN-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NC1CCCCCC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C20H29N3O5S/c1-13-10-16-17(28-14(2)20(25)22-16)11-18(13)29(26,27)23(3)12-19(24)21-15-8-6-4-5-7-9-15/h10-11,14-15H,4-9,12H2,1-3H3,(H,21,24)(H,22,25)/t14-/m1/s1
InChIKeyWSCGUEZIEVZHSW-CQSZACIVSA-N
XLogP2.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-methylacetamide
CID 50808433
(2R)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060899
(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060900
2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
CID 93060917
N-(3,5-dimethoxyphenyl)-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060777
N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060823
N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060700
2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide
CID 93060859
2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 50808436
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 98747639
2,6-dimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 171133646
N-cyclopropyl-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 8816801

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The IUPAC name of N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide (CID 93060765) is N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The canonical SMILES for N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide is Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NC1CCCCCC1)O[C@H](C)C(=O)N2.
What is the InChIKey of N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
The InChIKey is WSCGUEZIEVZHSW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-13-10-16-17(28-14(2)20(25)22-16)11-18(13)29(26,27)23(3)12-19(24)21-15-8-6-4-5-7-9-15/h10-11,14-15H,4-9,12H2,1-3H3,(H,21,24)(H,22,25)/t14-/m1/s1.
What are the key properties of N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide?
N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide has a molecular weight of 423.54 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide is sourced from PubChem (CID 93060765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).