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

C19H21ClN4O3S — CID 155434738

IUPACN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIInChI=1S/C19H21ClN4O3S/c1-4-10-28(26,27)23-16-7-5-6-15(18(16)20)22-13-8-9-14-17(12(13)2)19(25)24(3)11-21-14/h5-9,11,22-23H,4,10H2,1-3H3
InChIKeyYVCQZHVOFMGABQ-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.79
Rot. Bonds6

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

N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide (PubChem CID 155434738) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide
PubChem CID155434738
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC NameN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIInChI=1S/C19H21ClN4O3S/c1-4-10-28(26,27)23-16-7-5-6-15(18(16)20)22-13-8-9-14-17(12(13)2)19(25)24(3)11-21-14/h5-9,11,22-23H,4,10H2,1-3H3
InChIKeyYVCQZHVOFMGABQ-UHFFFAOYSA-N
XLogP3.79
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.79
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]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide (CID 155434738) is N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl.
What is the InChIKey of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide?
The InChIKey is YVCQZHVOFMGABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-4-10-28(26,27)23-16-7-5-6-15(18(16)20)22-13-8-9-14-17(12(13)2)19(25)24(3)11-21-14/h5-9,11,22-23H,4,10H2,1-3H3.
What are the key properties of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide?
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide has a molecular weight of 420.92 g/mol, XLogP of 3.79, 6 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]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 155434738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).