4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide

C18H18N4O3S — CID 44564774

IUPAC4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(CN)c3)c2c1
InChIInChI=1S/C18H18N4O3S/c1-26(24,25)13-5-6-16-14(8-13)17(15(10-21-16)18(20)23)22-12-4-2-3-11(7-12)9-19/h2-8,10H,9,19H2,1H3,(H2,20,23)(H,21,22)
InChIKeyQSCSMYDWWRLCHU-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.94
Rot. Bonds5

About 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide

4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 44564774) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide
PubChem CID44564774
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide
SMILESCS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(CN)c3)c2c1
InChIInChI=1S/C18H18N4O3S/c1-26(24,25)13-5-6-16-14(8-13)17(15(10-21-16)18(20)23)22-12-4-2-3-11(7-12)9-19/h2-8,10H,9,19H2,1H3,(H2,20,23)(H,21,22)
InChIKeyQSCSMYDWWRLCHU-UHFFFAOYSA-N
XLogP1.94
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-acetylanilino)-6-(benzenesulfonyl)quinoline-3-carboxamide
CID 11362812
4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-methylsulfonylquinoline-3-carboxamide
CID 11269083
[4-[3-(aminomethyl)anilino]-3-carbamoyl-8-chloroquinolin-6-yl]methanesulfinate
CID 175246362
4-(3-hydroxyanilino)-6-methylquinoline-3-carboxamide;sulfur dioxide
CID 158839426
4-(3-methoxyanilino)-7-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11269155
6-(benzenesulfonyl)-4-(4-hydroxy-3-methoxyanilino)quinoline-3-carboxamide
CID 11351389
4-(3-ethylanilino)-7-methoxyquinoline-3-carboxamide
CID 174510815
6-[3-(aminomethyl)anilino]pyridine-3-sulfonamide
CID 63767785
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11271250
8-chloro-4-[(1-methylindazol-6-yl)amino]-6-methylsulfonylquinoline-3-carboxamide
CID 11270352

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide (CID 44564774) is 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide is CS(=O)(=O)c1ccc2ncc(C(N)=O)c(Nc3cccc(CN)c3)c2c1.
What is the InChIKey of 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is QSCSMYDWWRLCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-26(24,25)13-5-6-16-14(8-13)17(15(10-21-16)18(20)23)22-12-4-2-3-11(7-12)9-19/h2-8,10H,9,19H2,1H3,(H2,20,23)(H,21,22).
What are the key properties of 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide?
4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)anilino]-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 44564774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).