3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide

C17H23N3O3S — CID 75472623

IUPAC3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
SMILESCc1cc(C(=O)CN(C)C(C)c2cccc(S(N)(=O)=O)c2)c(C)[nH]1
InChIInChI=1S/C17H23N3O3S/c1-11-8-16(12(2)19-11)17(21)10-20(4)13(3)14-6-5-7-15(9-14)24(18,22)23/h5-9,13,19H,10H2,1-4H3,(H2,18,22,23)
InChIKeyIPROBKHHAGJAGK-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.15
Rot. Bonds6

About 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide

3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide (PubChem CID 75472623) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
PubChem CID75472623
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
SMILESCc1cc(C(=O)CN(C)C(C)c2cccc(S(N)(=O)=O)c2)c(C)[nH]1
InChIInChI=1S/C17H23N3O3S/c1-11-8-16(12(2)19-11)17(21)10-20(4)13(3)14-6-5-7-15(9-14)24(18,22)23/h5-9,13,19H,10H2,1-4H3,(H2,18,22,23)
InChIKeyIPROBKHHAGJAGK-UHFFFAOYSA-N
XLogP2.15
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2111176
CID 2111176
CID 112499911
CID 112499911
CID 2571500
CID 2571500
CID 2576399
CID 2576399
CID 4781474
CID 4781474
CID 20945101
CID 20945101
CID 20945137
CID 20945137
CID 20945252
CID 20945252
CID 4781472
CID 4781472
CID 4791980
CID 4791980
CID 2325885
CID 2325885
CID 4787505
CID 4787505

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide (CID 75472623) is 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide is Cc1cc(C(=O)CN(C)C(C)c2cccc(S(N)(=O)=O)c2)c(C)[nH]1.
What is the InChIKey of 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide?
The InChIKey is IPROBKHHAGJAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-8-16(12(2)19-11)17(21)10-20(4)13(3)14-6-5-7-15(9-14)24(18,22)23/h5-9,13,19H,10H2,1-4H3,(H2,18,22,23).
What are the key properties of 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide?
3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide has a molecular weight of 349.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 75472623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).