N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide

C21H23ClFN5O4S — CID 175428631

IUPACN-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
SMILESCOC1CCN(S(=O)(=O)Nc2cc(Cl)cc(Nc3ccc4ncn(C)c(=O)c4c3C)c2F)C1
InChIInChI=1S/C21H23ClFN5O4S/c1-12-15(4-5-16-19(12)21(29)27(2)11-24-16)25-17-8-13(22)9-18(20(17)23)26-33(30,31)28-7-6-14(10-28)32-3/h4-5,8-9,11,14,25-26H,6-7,10H2,1-3H3
InChIKeyAXAZIGGUVNJFPW-UHFFFAOYSA-N
MW495.96 g/mol
LogP3.16
Rot. Bonds6

About N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide

N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide (PubChem CID 175428631) has the molecular formula C21H23ClFN5O4S and a molecular weight of 495.96 g/mol. Its IUPAC name is N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
PubChem CID175428631
Molecular FormulaC21H23ClFN5O4S
Molecular Weight495.96 g/mol
Exact Mass495.11
IUPAC NameN-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
SMILESCOC1CCN(S(=O)(=O)Nc2cc(Cl)cc(Nc3ccc4ncn(C)c(=O)c4c3C)c2F)C1
InChIInChI=1S/C21H23ClFN5O4S/c1-12-15(4-5-16-19(12)21(29)27(2)11-24-16)25-17-8-13(22)9-18(20(17)23)26-33(30,31)28-7-6-14(10-28)32-3/h4-5,8-9,11,14,25-26H,6-7,10H2,1-3H3
InChIKeyAXAZIGGUVNJFPW-UHFFFAOYSA-N
XLogP3.16
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide
CID 175428732
(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 165149911
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
CID 165149937
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 175428669
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
CID 165149996
N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide
CID 166885112
N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide
CID 165149868
6-[2,5-dichloro-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155747895
6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155747841
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 175794054
6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
CID 165149864
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
CID 155434774

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?
The IUPAC name of N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide (CID 175428631) is N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?
The canonical SMILES for N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide is COC1CCN(S(=O)(=O)Nc2cc(Cl)cc(Nc3ccc4ncn(C)c(=O)c4c3C)c2F)C1.
What is the InChIKey of N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?
The InChIKey is AXAZIGGUVNJFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4S/c1-12-15(4-5-16-19(12)21(29)27(2)11-24-16)25-17-8-13(22)9-18(20(17)23)26-33(30,31)28-7-6-14(10-28)32-3/h4-5,8-9,11,14,25-26H,6-7,10H2,1-3H3.
What are the key properties of N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?
N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide has a molecular weight of 495.96 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide is sourced from PubChem (CID 175428631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).