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

C31H35N3O7S — CID 125048790

IUPAC(2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1
InChIInChI=1S/C31H35N3O7S/c1-39-24-14-15-27(40-2)29(19-24)42(37,38)33-18-8-11-23(20-33)31(36)34-21-28(41-26-13-7-6-12-25(26)34)30(35)32-17-16-22-9-4-3-5-10-22/h3-7,9-10,12-15,19,23,28H,8,11,16-18,20-21H2,1-2H3,(H,32,35)/t23-,28-/m0/s1
InChIKeyMPJLRNXXJPMITD-FIPFOOKPSA-N
MW593.70 g/mol
LogP3.26
Rot. Bonds9

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

(2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125048790) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125048790
Molecular FormulaC31H35N3O7S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC Name(2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1
InChIInChI=1S/C31H35N3O7S/c1-39-24-14-15-27(40-2)29(19-24)42(37,38)33-18-8-11-23(20-33)31(36)34-21-28(41-26-13-7-6-12-25(26)34)30(35)32-17-16-22-9-4-3-5-10-22/h3-7,9-10,12-15,19,23,28H,8,11,16-18,20-21H2,1-2H3,(H,32,35)/t23-,28-/m0/s1
InChIKeyMPJLRNXXJPMITD-FIPFOOKPSA-N
XLogP3.26
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800668
(2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049222
(2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050247
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756
(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-naphthalen-2-ylsulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050607
(2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125047785
methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100799721
methyl (2R)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100799724
1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330
N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133163553

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125048790) is (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)c1.
What is the InChIKey of (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MPJLRNXXJPMITD-FIPFOOKPSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-39-24-14-15-27(40-2)29(19-24)42(37,38)33-18-8-11-23(20-33)31(36)34-21-28(41-26-13-7-6-12-25(26)34)30(35)32-17-16-22-9-4-3-5-10-22/h3-7,9-10,12-15,19,23,28H,8,11,16-18,20-21H2,1-2H3,(H,32,35)/t23-,28-/m0/s1.
What are the key properties of (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 593.70 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125048790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).