(3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

C23H26ClN3O6S — CID 98745666

IUPAC(3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)cc1Cl
InChIInChI=1S/C23H26ClN3O6S/c1-13-9-18-20(33-14(2)22(28)26-18)11-21(13)34(30,31)27-8-4-5-15(12-27)23(29)25-16-6-7-19(32-3)17(24)10-16/h6-7,9-11,14-15H,4-5,8,12H2,1-3H3,(H,25,29)(H,26,28)/t14-,15-/m0/s1
InChIKeyIQIXSDCDROTEDY-GJZGRUSLSA-N
MW508.00 g/mol
LogP3.42
Rot. Bonds5

About (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

(3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 98745666) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID98745666
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC Name(3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)cc1Cl
InChIInChI=1S/C23H26ClN3O6S/c1-13-9-18-20(33-14(2)22(28)26-18)11-21(13)34(30,31)27-8-4-5-15(12-27)23(29)25-16-6-7-19(32-3)17(24)10-16/h6-7,9-11,14-15H,4-5,8,12H2,1-3H3,(H,25,29)(H,26,28)/t14-,15-/m0/s1
InChIKeyIQIXSDCDROTEDY-GJZGRUSLSA-N
XLogP3.42
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764715
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053493
(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
CID 99734256
(3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697709
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484
(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 99734258
N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329301
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-N-(3-chloro-4-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258369
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697679

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (CID 98745666) is (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)cc1Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is IQIXSDCDROTEDY-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-13-9-18-20(33-14(2)22(28)26-18)11-21(13)34(30,31)27-8-4-5-15(12-27)23(29)25-16-6-7-19(32-3)17(24)10-16/h6-7,9-11,14-15H,4-5,8,12H2,1-3H3,(H,25,29)(H,26,28)/t14-,15-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 98745666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).