(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide

C27H34N4O6S2 — CID 141285005

IUPAC(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide
SMILESCNC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C27H34N4O6S2/c1-19-16-20(24-6-4-5-7-25(24)30-19)18-37-21-8-10-23(11-9-21)39(35,36)29-17-26(27(32)28-2)31-14-12-22(13-15-31)38(3,33)34/h4-11,16,22,26,29H,12-15,17-18H2,1-3H3,(H,28,32)/t26-/m0/s1
InChIKeyVOHMVHSIYCVTCY-SANMLTNESA-N
MW574.73 g/mol
LogP2.02
Rot. Bonds10

About (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide

(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide (PubChem CID 141285005) has the molecular formula C27H34N4O6S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide
PubChem CID141285005
Molecular FormulaC27H34N4O6S2
Molecular Weight574.73 g/mol
Exact Mass574.19
IUPAC Name(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide
SMILESCNC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C27H34N4O6S2/c1-19-16-20(24-6-4-5-7-25(24)30-19)18-37-21-8-10-23(11-9-21)39(35,36)29-17-26(27(32)28-2)31-14-12-22(13-15-31)38(3,33)34/h4-11,16,22,26,29H,12-15,17-18H2,1-3H3,(H,28,32)/t26-/m0/s1
InChIKeyVOHMVHSIYCVTCY-SANMLTNESA-N
XLogP2.02
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide?
The IUPAC name of (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide (CID 141285005) is (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide?
The canonical SMILES for (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide is CNC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)N1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide?
The InChIKey is VOHMVHSIYCVTCY-SANMLTNESA-N. The full InChI is InChI=1S/C27H34N4O6S2/c1-19-16-20(24-6-4-5-7-25(24)30-19)18-37-21-8-10-23(11-9-21)39(35,36)29-17-26(27(32)28-2)31-14-12-22(13-15-31)38(3,33)34/h4-11,16,22,26,29H,12-15,17-18H2,1-3H3,(H,28,32)/t26-/m0/s1.
What are the key properties of (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide?
(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide has a molecular weight of 574.73 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide is sourced from PubChem (CID 141285005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).