(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H27N3O7S2 — CID 94015918

IUPAC(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H27N3O7S2/c1-31-19-11-10-16(34(29,30)24-12-6-3-7-13-24)14-17(19)23-22(26)21-15-25(33(2,27)28)18-8-4-5-9-20(18)32-21/h4-5,8-11,14,21H,3,6-7,12-13,15H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyCOGAKZIBDRZJFU-NRFANRHFSA-N
MW509.61 g/mol
LogP2.04
Rot. Bonds6

About (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94015918) has the molecular formula C22H27N3O7S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94015918
Molecular FormulaC22H27N3O7S2
Molecular Weight509.61 g/mol
Exact Mass509.13
IUPAC Name(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H27N3O7S2/c1-31-19-11-10-16(34(29,30)24-12-6-3-7-13-24)14-17(19)23-22(26)21-15-25(33(2,27)28)18-8-4-5-9-20(18)32-21/h4-5,8-11,14,21H,3,6-7,12-13,15H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyCOGAKZIBDRZJFU-NRFANRHFSA-N
XLogP2.04
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30380088
6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43905465
(2S)-4-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681491
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922128
(2S)-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38104767
(2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92647076
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55559494
(2R)-N-(3-chloro-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28576822
N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924942
4-acetyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029791
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4541428

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94015918) is (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is COGAKZIBDRZJFU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O7S2/c1-31-19-11-10-16(34(29,30)24-12-6-3-7-13-24)14-17(19)23-22(26)21-15-25(33(2,27)28)18-8-4-5-9-20(18)32-21/h4-5,8-11,14,21H,3,6-7,12-13,15H2,1-2H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94015918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).