3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide

C20H28ClN3O5S — CID 92686801

IUPAC3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
SMILESC[C@@H]1CCCN(CCCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1
InChIInChI=1S/C20H28ClN3O5S/c1-14-4-2-7-24(12-14)8-3-6-22-19(25)5-9-30(27,28)18-11-17-16(10-15(18)21)23-20(26)13-29-17/h10-11,14H,2-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyCNFPZPOINDCPMH-CQSZACIVSA-N
MW457.98 g/mol
LogP2.07
Rot. Bonds8

About 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide

3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide (PubChem CID 92686801) has the molecular formula C20H28ClN3O5S and a molecular weight of 457.98 g/mol. Its IUPAC name is 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
PubChem CID92686801
Molecular FormulaC20H28ClN3O5S
Molecular Weight457.98 g/mol
Exact Mass457.14
IUPAC Name3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
SMILESC[C@@H]1CCCN(CCCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1
InChIInChI=1S/C20H28ClN3O5S/c1-14-4-2-7-24(12-14)8-3-6-22-19(25)5-9-30(27,28)18-11-17-16(10-15(18)21)23-20(26)13-29-17/h10-11,14H,2-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyCNFPZPOINDCPMH-CQSZACIVSA-N
XLogP2.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92865820
ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate
CID 46273802
6-chloro-7-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551500
6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681625
N-[3-(azepan-1-yl)propyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764533
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
CID 22551415
3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 20938142
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 22551267
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 20969830
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
N-(2-methylcyclohexyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551293

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide?
The IUPAC name of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide (CID 92686801) is 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide.
What is the SMILES notation for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide?
The canonical SMILES for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide is C[C@@H]1CCCN(CCCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1.
What is the InChIKey of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide?
The InChIKey is CNFPZPOINDCPMH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28ClN3O5S/c1-14-4-2-7-24(12-14)8-3-6-22-19(25)5-9-30(27,28)18-11-17-16(10-15(18)21)23-20(26)13-29-17/h10-11,14H,2-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide?
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide has a molecular weight of 457.98 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide is sourced from PubChem (CID 92686801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).