4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide

C16H22ClN5O2S — CID 138988487

IUPAC4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(CNc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H22ClN5O2S/c1-21(2)25(23,24)22-7-5-12(6-8-22)10-18-16-14-9-13(17)3-4-15(14)19-11-20-16/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19,20)
InChIKeyKCKJOCQDTWTLMW-UHFFFAOYSA-N
MW383.91 g/mol
LogP2.21
Rot. Bonds5

About 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide

4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 138988487) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID138988487
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC Name4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(CNc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H22ClN5O2S/c1-21(2)25(23,24)22-7-5-12(6-8-22)10-18-16-14-9-13(17)3-4-15(14)19-11-20-16/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19,20)
InChIKeyKCKJOCQDTWTLMW-UHFFFAOYSA-N
XLogP2.21
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide (CID 138988487) is 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(CNc2ncnc3ccc(Cl)cc23)CC1.
What is the InChIKey of 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is KCKJOCQDTWTLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2S/c1-21(2)25(23,24)22-7-5-12(6-8-22)10-18-16-14-9-13(17)3-4-15(14)19-11-20-16/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19,20).
What are the key properties of 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide?
4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 383.91 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloroquinazolin-4-yl)amino]methyl]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 138988487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).