4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide

C21H22N4O3S — CID 71061505

IUPAC4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESC[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIInChI=1S/C21H22N4O3S/c1-12(13-3-4-13)23-19-17-10-7-15(11-18(17)24-25-20(19)21(22)26)14-5-8-16(9-6-14)29(2,27)28/h5-13H,3-4H2,1-2H3,(H2,22,26)(H,23,24)/t12-/m1/s1
InChIKeyHAZVCDSGCISCHC-GFCCVEGCSA-N
MW410.50 g/mol
LogP3.01
Rot. Bonds6

About 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide

4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide (PubChem CID 71061505) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
PubChem CID71061505
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
SMILESC[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIInChI=1S/C21H22N4O3S/c1-12(13-3-4-13)23-19-17-10-7-15(11-18(17)24-25-20(19)21(22)26)14-5-8-16(9-6-14)29(2,27)28/h5-13H,3-4H2,1-2H3,(H2,22,26)(H,23,24)/t12-/m1/s1
InChIKeyHAZVCDSGCISCHC-GFCCVEGCSA-N
XLogP3.01
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
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-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The IUPAC name of 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide (CID 71061505) is 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The canonical SMILES for 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide is C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1.
What is the InChIKey of 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
The InChIKey is HAZVCDSGCISCHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12(13-3-4-13)23-19-17-10-7-15(11-18(17)24-25-20(19)21(22)26)14-5-8-16(9-6-14)29(2,27)28/h5-13H,3-4H2,1-2H3,(H2,22,26)(H,23,24)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide?
4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide has a molecular weight of 410.50 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-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide is sourced from PubChem (CID 71061505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).