(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide

C25H27ClN4O4S — CID 23646115

IUPAC(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCCN(Cc1ccncc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H27ClN4O4S/c1-3-29(16-18-8-11-27-12-9-18)24(31)17(2)30-13-10-23(25(30)32)28-35(33,34)22-7-5-19-14-21(26)6-4-20(19)15-22/h4-9,11-12,14-15,17,23,28H,3,10,13,16H2,1-2H3/t17-,23-/m0/s1
InChIKeyXHNRETTXQLOZNQ-SBUREZEXSA-N
MW515.04 g/mol
LogP3.20
Rot. Bonds8

About (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide

(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 23646115) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
PubChem CID23646115
Molecular FormulaC25H27ClN4O4S
Molecular Weight515.04 g/mol
Exact Mass514.14
IUPAC Name(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCCN(Cc1ccncc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H27ClN4O4S/c1-3-29(16-18-8-11-27-12-9-18)24(31)17(2)30-13-10-23(25(30)32)28-35(33,34)22-7-5-19-14-21(26)6-4-20(19)15-22/h4-9,11-12,14-15,17,23,28H,3,10,13,16H2,1-2H3/t17-,23-/m0/s1
InChIKeyXHNRETTXQLOZNQ-SBUREZEXSA-N
XLogP3.20
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide (CID 23646115) is (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide is CCN(Cc1ccncc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is XHNRETTXQLOZNQ-SBUREZEXSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-3-29(16-18-8-11-27-12-9-18)24(31)17(2)30-13-10-23(25(30)32)28-35(33,34)22-7-5-19-14-21(26)6-4-20(19)15-22/h4-9,11-12,14-15,17,23,28H,3,10,13,16H2,1-2H3/t17-,23-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide?
(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 515.04 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 23646115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).