N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide

C17H20ClFN4O4S — CID 173256584

IUPACN-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2Cl)C1
InChIInChI=1S/C17H20ClFN4O4S/c1-28(26,27)20-7-9-4-5-22(8-9)15-12(19)6-11-14(13(15)18)23(10-2-3-10)17(25)21-16(11)24/h6,9-10,20H,2-5,7-8H2,1H3,(H,21,24,25)
InChIKeyKOYASVTUSOOVRY-UHFFFAOYSA-N
MW430.89 g/mol
LogP1.19
Rot. Bonds5

About N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide

N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 173256584) has the molecular formula C17H20ClFN4O4S and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
PubChem CID173256584
Molecular FormulaC17H20ClFN4O4S
Molecular Weight430.89 g/mol
Exact Mass430.09
IUPAC NameN-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2Cl)C1
InChIInChI=1S/C17H20ClFN4O4S/c1-28(26,27)20-7-9-4-5-22(8-9)15-12(19)6-11-14(13(15)18)23(10-2-3-10)17(25)21-16(11)24/h6,9-10,20H,2-5,7-8H2,1H3,(H,21,24,25)
InChIKeyKOYASVTUSOOVRY-UHFFFAOYSA-N
XLogP1.19
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide (CID 173256584) is N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2Cl)C1.
What is the InChIKey of N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is KOYASVTUSOOVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O4S/c1-28(26,27)20-7-9-4-5-22(8-9)15-12(19)6-11-14(13(15)18)23(10-2-3-10)17(25)21-16(11)24/h6,9-10,20H,2-5,7-8H2,1H3,(H,21,24,25).
What are the key properties of N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide?
N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 430.89 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 173256584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).