4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide

C21H31N3O5S — CID 20902855

IUPAC4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1
InChIInChI=1S/C21H31N3O5S/c1-3-10-22-21(26)17-6-4-16(5-7-17)14-23-30(27,28)18-8-9-20-19(13-18)24(15(2)25)11-12-29-20/h8-9,13,16-17,23H,3-7,10-12,14H2,1-2H3,(H,22,26)
InChIKeyGTOKXTXECSEVNV-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.04
Rot. Bonds7

About 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide

4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide (PubChem CID 20902855) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide
PubChem CID20902855
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1
InChIInChI=1S/C21H31N3O5S/c1-3-10-22-21(26)17-6-4-16(5-7-17)14-23-30(27,28)18-8-9-20-19(13-18)24(15(2)25)11-12-29-20/h8-9,13,16-17,23H,3-7,10-12,14H2,1-2H3,(H,22,26)
InChIKeyGTOKXTXECSEVNV-UHFFFAOYSA-N
XLogP2.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide
CID 92688112
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367
4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519424
N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 95966536
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 20900931
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20900923
4-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519354
4-acetyl-N-(2-ethyl-6-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519411
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
CID 20900911
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 5323340
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide (CID 20902855) is 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide is CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1.
What is the InChIKey of 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide?
The InChIKey is GTOKXTXECSEVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-3-10-22-21(26)17-6-4-16(5-7-17)14-23-30(27,28)18-8-9-20-19(13-18)24(15(2)25)11-12-29-20/h8-9,13,16-17,23H,3-7,10-12,14H2,1-2H3,(H,22,26).
What are the key properties of 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide?
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 20902855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).