(2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H35N3O5S — CID 100780375

IUPAC(2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)c1
InChIInChI=1S/C31H35N3O5S/c1-22-12-13-23(2)29(20-22)40(37,38)33-18-15-25(16-19-33)31(36)34-21-28(39-27-11-7-6-10-26(27)34)30(35)32-17-14-24-8-4-3-5-9-24/h3-13,20,25,28H,14-19,21H2,1-2H3,(H,32,35)/t28-/m0/s1
InChIKeyMOOAYPYRIFSNKU-NDEPHWFRSA-N
MW561.70 g/mol
LogP3.86
Rot. Bonds7

About (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100780375) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100780375
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Name(2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)c1
InChIInChI=1S/C31H35N3O5S/c1-22-12-13-23(2)29(20-22)40(37,38)33-18-15-25(16-19-33)31(36)34-21-28(39-27-11-7-6-10-26(27)34)30(35)32-17-14-24-8-4-3-5-9-24/h3-13,20,25,28H,14-19,21H2,1-2H3,(H,32,35)/t28-/m0/s1
InChIKeyMOOAYPYRIFSNKU-NDEPHWFRSA-N
XLogP3.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100779821
4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159382
(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100798876
4-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255029
(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
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
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756
(2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125047785
(2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800668
(2S)-4-[(3S)-1-naphthalen-2-ylsulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050607

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100780375) is (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)CC2)c1.
What is the InChIKey of (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MOOAYPYRIFSNKU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-22-12-13-23(2)29(20-22)40(37,38)33-18-15-25(16-19-33)31(36)34-21-28(39-27-11-7-6-10-26(27)34)30(35)32-17-14-24-8-4-3-5-9-24/h3-13,20,25,28H,14-19,21H2,1-2H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100780375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).