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

C30H33N3O6S — CID 133159756

IUPACN-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)C1
InChIInChI=1S/C30H33N3O6S/c1-21-14-15-26(38-2)28(17-21)40(36,37)32-16-8-11-23(19-32)30(35)33-20-27(39-25-13-7-6-12-24(25)33)29(34)31-18-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,23,27H,8,11,16,18-20H2,1-2H3,(H,31,34)
InChIKeyONVPNSFXILOSJL-UHFFFAOYSA-N
MW563.68 g/mol
LogP3.51
Rot. Bonds7

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

N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159756) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133159756
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC NameN-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)C1
InChIInChI=1S/C30H33N3O6S/c1-21-14-15-26(38-2)28(17-21)40(36,37)32-16-8-11-23(19-32)30(35)33-20-27(39-25-13-7-6-12-24(25)33)29(34)31-18-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,23,27H,8,11,16,18-20H2,1-2H3,(H,31,34)
InChIKeyONVPNSFXILOSJL-UHFFFAOYSA-N
XLogP3.51
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133163553
(2S)-4-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100779821
(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048255
methyl (2S)-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800207
(2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049222
(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800312
(2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050247
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392756
(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392758
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861855

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159756) is N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)C1.
What is the InChIKey of N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ONVPNSFXILOSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-21-14-15-26(38-2)28(17-21)40(36,37)32-16-8-11-23(19-32)30(35)33-20-27(39-25-13-7-6-12-24(25)33)29(34)31-18-22-9-4-3-5-10-22/h3-7,9-10,12-15,17,23,27H,8,11,16,18-20H2,1-2H3,(H,31,34).
What are the key properties of N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).