N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide

C22H23ClFN5O3S — CID 165149996

IUPACN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
SMILESCc1c(Nc2c(F)ccc(NS(=O)(=O)N3CC4CCC3C4)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C22H23ClFN5O3S/c1-12-16(7-8-17-19(12)22(30)28(2)11-25-17)26-21-15(24)5-6-18(20(21)23)27-33(31,32)29-10-13-3-4-14(29)9-13/h5-8,11,13-14,26-27H,3-4,9-10H2,1-2H3
InChIKeyVLSUWJGUDZTDKJ-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.92
Rot. Bonds5

About N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide

N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide (PubChem CID 165149996) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
PubChem CID165149996
Molecular FormulaC22H23ClFN5O3S
Molecular Weight491.98 g/mol
Exact Mass491.12
IUPAC NameN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
SMILESCc1c(Nc2c(F)ccc(NS(=O)(=O)N3CC4CCC3C4)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C22H23ClFN5O3S/c1-12-16(7-8-17-19(12)22(30)28(2)11-25-17)26-21-15(24)5-6-18(20(21)23)27-33(31,32)29-10-13-3-4-14(29)9-13/h5-8,11,13-14,26-27H,3-4,9-10H2,1-2H3
InChIKeyVLSUWJGUDZTDKJ-UHFFFAOYSA-N
XLogP3.92
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide?
The IUPAC name of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide (CID 165149996) is N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide.
What is the SMILES notation for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide?
The canonical SMILES for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide is Cc1c(Nc2c(F)ccc(NS(=O)(=O)N3CC4CCC3C4)c2Cl)ccc2ncn(C)c(=O)c12.
What is the InChIKey of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide?
The InChIKey is VLSUWJGUDZTDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3S/c1-12-16(7-8-17-19(12)22(30)28(2)11-25-17)26-21-15(24)5-6-18(20(21)23)27-33(31,32)29-10-13-3-4-14(29)9-13/h5-8,11,13-14,26-27H,3-4,9-10H2,1-2H3.
What are the key properties of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide?
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide has a molecular weight of 491.98 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide is sourced from PubChem (CID 165149996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).