N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H32ClN3O6S — CID 133163553

IUPACN-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)C1
InChIInChI=1S/C30H32ClN3O6S/c1-2-39-26-15-14-23(31)17-28(26)41(37,38)33-16-8-11-22(19-33)30(36)34-20-27(40-25-13-7-6-12-24(25)34)29(35)32-18-21-9-4-3-5-10-21/h3-7,9-10,12-15,17,22,27H,2,8,11,16,18-20H2,1H3,(H,32,35)
InChIKeyCXGKLRATECQGEW-UHFFFAOYSA-N
MW598.12 g/mol
LogP4.25
Rot. Bonds8

About N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133163553) has the molecular formula C30H32ClN3O6S and a molecular weight of 598.12 g/mol. Its IUPAC name is N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133163553
Molecular FormulaC30H32ClN3O6S
Molecular Weight598.12 g/mol
Exact Mass597.17
IUPAC NameN-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)C1
InChIInChI=1S/C30H32ClN3O6S/c1-2-39-26-15-14-23(31)17-28(26)41(37,38)33-16-8-11-22(19-33)30(36)34-20-27(40-25-13-7-6-12-24(25)34)29(35)32-18-21-9-4-3-5-10-21/h3-7,9-10,12-15,17,22,27H,2,8,11,16,18-20H2,1H3,(H,32,35)
InChIKeyCXGKLRATECQGEW-UHFFFAOYSA-N
XLogP4.25
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.12
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756
(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049312
(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048255
(2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125047785
(2R)-4-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048792
(2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048790
(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800312
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 9003807
(2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050247
(2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778040
(2S)-4-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100779821
(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061905

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133163553) is N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)C1.
What is the InChIKey of N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CXGKLRATECQGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O6S/c1-2-39-26-15-14-23(31)17-28(26)41(37,38)33-16-8-11-22(19-33)30(36)34-20-27(40-25-13-7-6-12-24(25)34)29(35)32-18-21-9-4-3-5-10-21/h3-7,9-10,12-15,17,22,27H,2,8,11,16,18-20H2,1H3,(H,32,35).
What are the key properties of N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 598.12 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133163553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).