N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide

C21H29N5O4S — CID 92621038

IUPACN-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCOCCN1C[C@@H](c2cc(N(C)C)nc(CN(C)S(=O)(=O)c3ccccc3)n2)CC1=O
InChIInChI=1S/C21H29N5O4S/c1-24(2)20-13-18(16-12-21(27)26(14-16)10-11-30-4)22-19(23-20)15-25(3)31(28,29)17-8-6-5-7-9-17/h5-9,13,16H,10-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyADRNWGQZRUXXFH-INIZCTEOSA-N
MW447.56 g/mol
LogP1.33
Rot. Bonds9

About N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide

N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 92621038) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID92621038
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCOCCN1C[C@@H](c2cc(N(C)C)nc(CN(C)S(=O)(=O)c3ccccc3)n2)CC1=O
InChIInChI=1S/C21H29N5O4S/c1-24(2)20-13-18(16-12-21(27)26(14-16)10-11-30-4)22-19(23-20)15-25(3)31(28,29)17-8-6-5-7-9-17/h5-9,13,16H,10-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyADRNWGQZRUXXFH-INIZCTEOSA-N
XLogP1.33
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 92621038) is N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide is COCCN1C[C@@H](c2cc(N(C)C)nc(CN(C)S(=O)(=O)c3ccccc3)n2)CC1=O.
What is the InChIKey of N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is ADRNWGQZRUXXFH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-24(2)20-13-18(16-12-21(27)26(14-16)10-11-30-4)22-19(23-20)15-25(3)31(28,29)17-8-6-5-7-9-17/h5-9,13,16H,10-12,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide?
N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 1.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-6-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 92621038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).