N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide

C19H21ClN4O3S — CID 90232633

IUPACN-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CN(C)S(C)(=O)=O)c1
InChIInChI=1S/C19H21ClN4O3S/c1-12(21)18-22-16-9-5-8-15(20)17(16)19(25)24(18)14-7-4-6-13(10-14)11-23(2)28(3,26)27/h4-10,12H,11,21H2,1-3H3/t12-/m0/s1
InChIKeyPRTCECRGYWVOGJ-LBPRGKRZSA-N
MW420.92 g/mol
LogP2.45
Rot. Bonds5

About N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide

N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 90232633) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide
PubChem CID90232633
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC NameN-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CN(C)S(C)(=O)=O)c1
InChIInChI=1S/C19H21ClN4O3S/c1-12(21)18-22-16-9-5-8-15(20)17(16)19(25)24(18)14-7-4-6-13(10-14)11-23(2)28(3,26)27/h4-10,12H,11,21H2,1-3H3/t12-/m0/s1
InChIKeyPRTCECRGYWVOGJ-LBPRGKRZSA-N
XLogP2.45
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide (CID 90232633) is N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide is C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CN(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide?
The InChIKey is PRTCECRGYWVOGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-12(21)18-22-16-9-5-8-15(20)17(16)19(25)24(18)14-7-4-6-13(10-14)11-23(2)28(3,26)27/h4-10,12H,11,21H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide?
N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 420.92 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90232633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).