N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide

C22H29N3O5S — CID 57230069

IUPACN-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(CCN(C)C)c2cn(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H29N3O5S/c1-23(2)11-12-25(19-15-24(3)18-10-8-7-9-17(18)19)31(26,27)16-13-20(28-4)22(30-6)21(14-16)29-5/h7-10,13-15H,11-12H2,1-6H3
InChIKeyODFKKMHWIDEPCC-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.96
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide

N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide (PubChem CID 57230069) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide
PubChem CID57230069
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)N(CCN(C)C)c2cn(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H29N3O5S/c1-23(2)11-12-25(19-15-24(3)18-10-8-7-9-17(18)19)31(26,27)16-13-20(28-4)22(30-6)21(14-16)29-5/h7-10,13-15H,11-12H2,1-6H3
InChIKeyODFKKMHWIDEPCC-UHFFFAOYSA-N
XLogP2.96
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide (CID 57230069) is N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide is COc1cc(S(=O)(=O)N(CCN(C)C)c2cn(C)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide?
The InChIKey is ODFKKMHWIDEPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-23(2)11-12-25(19-15-24(3)18-10-8-7-9-17(18)19)31(26,27)16-13-20(28-4)22(30-6)21(14-16)29-5/h7-10,13-15H,11-12H2,1-6H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxy-N-(1-methylindol-3-yl)benzenesulfonamide is sourced from PubChem (CID 57230069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).