N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide

C21H21ClN4O3S2 — CID 3252203

IUPACN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C21H21ClN4O3S2/c22-17-9-8-15(31(28,29)26-10-4-1-5-11-26)12-19(17)25-20(27)13-30-21-16-6-2-3-7-18(16)23-14-24-21/h2-3,6-9,12,14H,1,4-5,10-11,13H2,(H,25,27)
InChIKeyQPMJBKGAZCBRPF-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.19
Rot. Bonds6

About N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide (PubChem CID 3252203) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide
PubChem CID3252203
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C21H21ClN4O3S2/c22-17-9-8-15(31(28,29)26-10-4-1-5-11-26)12-19(17)25-20(27)13-30-21-16-6-2-3-7-18(16)23-14-24-21/h2-3,6-9,12,14H,1,4-5,10-11,13H2,(H,25,27)
InChIKeyQPMJBKGAZCBRPF-UHFFFAOYSA-N
XLogP4.19
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide?
The IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide (CID 3252203) is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide?
The canonical SMILES for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide is O=C(CSc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide?
The InChIKey is QPMJBKGAZCBRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c22-17-9-8-15(31(28,29)26-10-4-1-5-11-26)12-19(17)25-20(27)13-30-21-16-6-2-3-7-18(16)23-14-24-21/h2-3,6-9,12,14H,1,4-5,10-11,13H2,(H,25,27).
What are the key properties of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide?
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide has a molecular weight of 477.01 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide is sourced from PubChem (CID 3252203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).