N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide

C18H17Cl2FN4O3S — CID 177377258

IUPACN-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2Cl)c1Cl
InChIInChI=1S/C18H17Cl2FN4O3S/c1-3-8-29(27,28)24-13-5-4-10(21)17(16(13)20)23-12-7-6-11-14(15(12)19)18(26)25(2)9-22-11/h4-7,9,23-24H,3,8H2,1-2H3
InChIKeyNTQPRISGGNKPKN-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.27
Rot. Bonds6

About N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide

N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide (PubChem CID 177377258) has the molecular formula C18H17Cl2FN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
PubChem CID177377258
Molecular FormulaC18H17Cl2FN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.04
IUPAC NameN-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2Cl)c1Cl
InChIInChI=1S/C18H17Cl2FN4O3S/c1-3-8-29(27,28)24-13-5-4-10(21)17(16(13)20)23-12-7-6-11-14(15(12)19)18(26)25(2)9-22-11/h4-7,9,23-24H,3,8H2,1-2H3
InChIKeyNTQPRISGGNKPKN-UHFFFAOYSA-N
XLogP4.27
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.27
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-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide (CID 177377258) is N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2Cl)c1Cl.
What is the InChIKey of N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide?
The InChIKey is NTQPRISGGNKPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN4O3S/c1-3-8-29(27,28)24-13-5-4-10(21)17(16(13)20)23-12-7-6-11-14(15(12)19)18(26)25(2)9-22-11/h4-7,9,23-24H,3,8H2,1-2H3.
What are the key properties of N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide?
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide has a molecular weight of 459.33 g/mol, XLogP of 4.27, 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-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 177377258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).