3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide

C19H18ClN5O2S — CID 51927772

IUPAC3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nn2c(nc(N[C@@H](C)c3cccc(S(N)(=O)=O)c3)c3ccccc32)c1Cl
InChIInChI=1S/C19H18ClN5O2S/c1-11(13-6-5-7-14(10-13)28(21,26)27)22-18-15-8-3-4-9-16(15)25-19(23-18)17(20)12(2)24-25/h3-11H,1-2H3,(H,22,23)(H2,21,26,27)/t11-/m0/s1
InChIKeyCENJSYGDJFTWOK-NSHDSACASA-N
MW415.91 g/mol
LogP3.66
Rot. Bonds4

About 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide

3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide (PubChem CID 51927772) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide
PubChem CID51927772
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide
SMILESCc1nn2c(nc(N[C@@H](C)c3cccc(S(N)(=O)=O)c3)c3ccccc32)c1Cl
InChIInChI=1S/C19H18ClN5O2S/c1-11(13-6-5-7-14(10-13)28(21,26)27)22-18-15-8-3-4-9-16(15)25-19(23-18)17(20)12(2)24-25/h3-11H,1-2H3,(H,22,23)(H2,21,26,27)/t11-/m0/s1
InChIKeyCENJSYGDJFTWOK-NSHDSACASA-N
XLogP3.66
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide (CID 51927772) is 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide is Cc1nn2c(nc(N[C@@H](C)c3cccc(S(N)(=O)=O)c3)c3ccccc32)c1Cl.
What is the InChIKey of 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is CENJSYGDJFTWOK-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-11(13-6-5-7-14(10-13)28(21,26)27)22-18-15-8-3-4-9-16(15)25-19(23-18)17(20)12(2)24-25/h3-11H,1-2H3,(H,22,23)(H2,21,26,27)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide?
3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 415.91 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 51927772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).