N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide

C21H31N3O5S — CID 50808581

IUPACN-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N(C(C)C)C1CCCCC1)OCC(=O)N2
InChIInChI=1S/C21H31N3O5S/c1-14(2)24(16-8-6-5-7-9-16)21(26)12-23(4)30(27,28)19-11-18-17(10-15(19)3)22-20(25)13-29-18/h10-11,14,16H,5-9,12-13H2,1-4H3,(H,22,25)
InChIKeyJZGCZKYANXKDQM-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.52
Rot. Bonds6

About N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide

N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide (PubChem CID 50808581) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide
PubChem CID50808581
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC NameN-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N(C(C)C)C1CCCCC1)OCC(=O)N2
InChIInChI=1S/C21H31N3O5S/c1-14(2)24(16-8-6-5-7-9-16)21(26)12-23(4)30(27,28)19-11-18-17(10-15(19)3)22-20(25)13-29-18/h10-11,14,16H,5-9,12-13H2,1-4H3,(H,22,25)
InChIKeyJZGCZKYANXKDQM-UHFFFAOYSA-N
XLogP2.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
CID 17175027
N-cyclohexyl-2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-methylacetamide
CID 50808433
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
N-(2-methylbutan-2-yl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808599
N-cyclohexyl-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288667
N-(4-chloro-2-methylphenyl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808546
N-cycloheptyl-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 5312260
ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
CID 22548318
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808406
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93060674
2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetic acid
CID 120666197
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide?
The IUPAC name of N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide (CID 50808581) is N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide?
The canonical SMILES for N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide is Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N(C(C)C)C1CCCCC1)OCC(=O)N2.
What is the InChIKey of N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide?
The InChIKey is JZGCZKYANXKDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-14(2)24(16-8-6-5-7-9-16)21(26)12-23(4)30(27,28)19-11-18-17(10-15(19)3)22-20(25)13-29-18/h10-11,14,16H,5-9,12-13H2,1-4H3,(H,22,25).
What are the key properties of N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide?
N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide has a molecular weight of 437.56 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 50808581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).