4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide

C20H22N4O3S — CID 71061036

IUPAC4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESCC[C@@H](C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C20H22N4O3S/c1-4-12(2)22-18-16-10-7-14(11-17(16)23-24-19(18)20(21)25)13-5-8-15(9-6-13)28(3,26)27/h5-12H,4H2,1-3H3,(H2,21,25)(H,22,23)/t12-/m1/s1
InChIKeyYZXCJRMUYASHMW-GFCCVEGCSA-N
MW398.49 g/mol
LogP3.01
Rot. Bonds6

About 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide

4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide (PubChem CID 71061036) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
PubChem CID71061036
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESCC[C@@H](C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIInChI=1S/C20H22N4O3S/c1-4-12(2)22-18-16-10-7-14(11-17(16)23-24-19(18)20(21)25)13-5-8-15(9-6-13)28(3,26)27/h5-12H,4H2,1-3H3,(H2,21,25)(H,22,23)/t12-/m1/s1
InChIKeyYZXCJRMUYASHMW-GFCCVEGCSA-N
XLogP3.01
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The IUPAC name of 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide (CID 71061036) is 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The canonical SMILES for 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide is CC[C@@H](C)Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12.
What is the InChIKey of 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The InChIKey is YZXCJRMUYASHMW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-12(2)22-18-16-10-7-14(11-17(16)23-24-19(18)20(21)25)13-5-8-15(9-6-13)28(3,26)27/h5-12H,4H2,1-3H3,(H2,21,25)(H,22,23)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-butan-2-yl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide is sourced from PubChem (CID 71061036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).