2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

C22H26N2O3S — CID 158601454

IUPAC2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESNCCc1ccc(S(=O)(=O)CC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C22H26N2O3S/c23-12-11-15-7-9-18(10-8-15)28(26,27)14-21(25)24-22-19-5-1-3-16(19)13-17-4-2-6-20(17)22/h7-10,13H,1-6,11-12,14,23H2,(H,24,25)
InChIKeyUIFHYWRSJLQAKF-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.58
Rot. Bonds6

About 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (PubChem CID 158601454) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
PubChem CID158601454
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESNCCc1ccc(S(=O)(=O)CC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C22H26N2O3S/c23-12-11-15-7-9-18(10-8-15)28(26,27)14-21(25)24-22-19-5-1-3-16(19)13-17-4-2-6-20(17)22/h7-10,13H,1-6,11-12,14,23H2,(H,24,25)
InChIKeyUIFHYWRSJLQAKF-UHFFFAOYSA-N
XLogP2.58
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpyrimidin-2-yl)sulfonylacetamide
CID 160586912
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxypyridazin-3-yl)sulfonylacetamide
CID 159951214
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 122480713
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(1-propan-2-ylpyrazol-3-yl)sulfonylacetamide
CID 147824215
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 169259836
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-prop-1-en-2-ylfuran-2-yl)sulfonylacetamide
CID 159213474
2-(1-ethyltriazol-4-yl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 164995489
2-(2,3-dihydroindol-1-ylsulfonyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 161286122
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide
CID 142478770

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The IUPAC name of 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (CID 158601454) is 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The canonical SMILES for 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is NCCc1ccc(S(=O)(=O)CC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1.
What is the InChIKey of 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The InChIKey is UIFHYWRSJLQAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c23-12-11-15-7-9-18(10-8-15)28(26,27)14-21(25)24-22-19-5-1-3-16(19)13-17-4-2-6-20(17)22/h7-10,13H,1-6,11-12,14,23H2,(H,24,25).
What are the key properties of 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide has a molecular weight of 398.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is sourced from PubChem (CID 158601454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).