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

C22H24ClN3O5S — CID 93043372

IUPAC(3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)C2)c(Cl)c1
InChIInChI=1S/C22H24ClN3O5S/c1-13-5-7-18(17(23)10-13)24-22(28)15-4-3-9-26(12-15)32(29,30)16-6-8-20-19(11-16)25-21(27)14(2)31-20/h5-8,10-11,14-15H,3-4,9,12H2,1-2H3,(H,24,28)(H,25,27)/t14-,15-/m0/s1
InChIKeyPAMIJNQQXKPQQK-GJZGRUSLSA-N
MW477.97 g/mol
LogP3.41
Rot. Bonds4

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

(3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 93043372) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID93043372
Molecular FormulaC22H24ClN3O5S
Molecular Weight477.97 g/mol
Exact Mass477.11
IUPAC Name(3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)C2)c(Cl)c1
InChIInChI=1S/C22H24ClN3O5S/c1-13-5-7-18(17(23)10-13)24-22(28)15-4-3-9-26(12-15)32(29,30)16-6-8-20-19(11-16)25-21(27)14(2)31-20/h5-8,10-11,14-15H,3-4,9,12H2,1-2H3,(H,24,28)(H,25,27)/t14-,15-/m0/s1
InChIKeyPAMIJNQQXKPQQK-GJZGRUSLSA-N
XLogP3.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329347
N-(2,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068616
(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-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
CID 92863909
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068502
(3S)-N-(2-bromo-4-methylphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98290786
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
(2R)-N-(3-chloro-2-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 92889823
N-(3-chloro-4-methylphenyl)-1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764715
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43014031

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide (CID 93043372) is (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)C2)c(Cl)c1.
What is the InChIKey of (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is PAMIJNQQXKPQQK-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c1-13-5-7-18(17(23)10-13)24-22(28)15-4-3-9-26(12-15)32(29,30)16-6-8-20-19(11-16)25-21(27)14(2)31-20/h5-8,10-11,14-15H,3-4,9,12H2,1-2H3,(H,24,28)(H,25,27)/t14-,15-/m0/s1.
What are the key properties of (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide?
(3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93043372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).