N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide

C18H21N3O4S — CID 67784331

IUPACN-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide
SMILESCc1c(C#N)ccc2c1C(N1CCCC1=O)=C(NS(C)(=O)=O)C(C)(C)O2
InChIInChI=1S/C18H21N3O4S/c1-11-12(10-19)7-8-13-15(11)16(21-9-5-6-14(21)22)17(18(2,3)25-13)20-26(4,23)24/h7-8,20H,5-6,9H2,1-4H3
InChIKeyRGPWWFWJJFAEPG-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.88
Rot. Bonds3

About N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide

N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide (PubChem CID 67784331) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide
PubChem CID67784331
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide
SMILESCc1c(C#N)ccc2c1C(N1CCCC1=O)=C(NS(C)(=O)=O)C(C)(C)O2
InChIInChI=1S/C18H21N3O4S/c1-11-12(10-19)7-8-13-15(11)16(21-9-5-6-14(21)22)17(18(2,3)25-13)20-26(4,23)24/h7-8,20H,5-6,9H2,1-4H3
InChIKeyRGPWWFWJJFAEPG-UHFFFAOYSA-N
XLogP1.88
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide?
The IUPAC name of N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide (CID 67784331) is N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide is Cc1c(C#N)ccc2c1C(N1CCCC1=O)=C(NS(C)(=O)=O)C(C)(C)O2.
What is the InChIKey of N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide?
The InChIKey is RGPWWFWJJFAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11-12(10-19)7-8-13-15(11)16(21-9-5-6-14(21)22)17(18(2,3)25-13)20-26(4,23)24/h7-8,20H,5-6,9H2,1-4H3.
What are the key properties of N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide?
N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide is sourced from PubChem (CID 67784331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).