N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide

C26H33N3O5S — CID 158778188

IUPACN-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide
SMILESCC(=O)NCCN(C)C(=O)c1cc(S(=O)(=O)CC(=O)Cc2c3c(cc4c2CCC4)CCC3)cn1C
InChIInChI=1S/C26H33N3O5S/c1-17(30)27-10-11-28(2)26(32)25-14-21(15-29(25)3)35(33,34)16-20(31)13-24-22-8-4-6-18(22)12-19-7-5-9-23(19)24/h12,14-15H,4-11,13,16H2,1-3H3,(H,27,30)
InChIKeyOMENDICDLMSZHF-UHFFFAOYSA-N
MW499.63 g/mol
LogP1.80
Rot. Bonds9

About N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide

N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 158778188) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide
PubChem CID158778188
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide
SMILESCC(=O)NCCN(C)C(=O)c1cc(S(=O)(=O)CC(=O)Cc2c3c(cc4c2CCC4)CCC3)cn1C
InChIInChI=1S/C26H33N3O5S/c1-17(30)27-10-11-28(2)26(32)25-14-21(15-29(25)3)35(33,34)16-20(31)13-24-22-8-4-6-18(22)12-19-7-5-9-23(19)24/h12,14-15H,4-11,13,16H2,1-3H3,(H,27,30)
InChIKeyOMENDICDLMSZHF-UHFFFAOYSA-N
XLogP1.80
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

disodium;N-[2-acetamidoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate;N-[2-aminoethyl-(1-methylpyrazol-4-yl)sulfamoyl]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanimidate
CID 167661153
1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
CID 158485023
5-[2-ethoxyethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 81074609
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
CID 137499517
5-[ethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65366824
N,1-dimethyl-N-[(2-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18103125
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]phenyl]sulfonylpropan-2-one
CID 161180071
5-[3-methoxypropyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 65366837
sodium [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]azanide
CID 175793204
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[2-(methylamino)ethyl-(1-methylpyrazol-4-yl)sulfamoyl]acetamide
CID 155389576
CID 155390020
CID 155390020
1-[(E)-2-[(2R)-1-ethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
CID 165083849

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide (CID 158778188) is N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide is CC(=O)NCCN(C)C(=O)c1cc(S(=O)(=O)CC(=O)Cc2c3c(cc4c2CCC4)CCC3)cn1C.
What is the InChIKey of N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is OMENDICDLMSZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-17(30)27-10-11-28(2)26(32)25-14-21(15-29(25)3)35(33,34)16-20(31)13-24-22-8-4-6-18(22)12-19-7-5-9-23(19)24/h12,14-15H,4-11,13,16H2,1-3H3,(H,27,30).
What are the key properties of N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide?
N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-oxopropyl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 158778188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).