N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide

C22H29N3O5S — CID 147384222

IUPACN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1
InChIInChI=1S/C22H29N3O5S/c1-5-25(6-2)31(28,29)15-11-12-19(30-4)17(13-15)24-22(27)21-16-9-7-8-10-18(26)20(16)14(3)23-21/h11-13,23H,5-10H2,1-4H3,(H,24,27)
InChIKeyDLOWILGTRNUHPQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.52
Rot. Bonds7

About N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide

N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide (PubChem CID 147384222) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
PubChem CID147384222
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1
InChIInChI=1S/C22H29N3O5S/c1-5-25(6-2)31(28,29)15-11-12-19(30-4)17(13-15)24-22(27)21-16-9-7-8-10-18(26)20(16)14(3)23-21/h11-13,23H,5-10H2,1-4H3,(H,24,27)
InChIKeyDLOWILGTRNUHPQ-UHFFFAOYSA-N
XLogP3.52
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 25662804
4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 52670832
N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
CID 149633264
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
CID 153617024
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
CID 153617030
BET-BRD7/9 Inhibitor-12
CID 153617032
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
CID 153617033
N~2~-[5-(Diethylsulfamoyl)-2-Hydroxyphenyl]-3-Ethyl-5-Methyl-1h-Pyrrole-2,4-Dicarboxamide
CID 112499908
4-Acetyl-N-[5-(Diethylsulfamoyl)-2-Hydroxy-4-Methylphenyl]-3-Ethyl-5-Methyl-1h-Pyrrole-2-Carboxamide
CID 112499912
N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
CID 155804451
4-acetyl-N-[2-methoxy-5-(piperidine-1-sulfonyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 4238627
N-[5-(Diethylsulfamoyl)-2-Hydroxyphenyl]-3-Ethyl-4-(Hydroxyacetyl)-5-Methyl-1h-Pyrrole-2-Carboxamide
CID 112499910

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide (CID 147384222) is N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The InChIKey is DLOWILGTRNUHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-5-25(6-2)31(28,29)15-11-12-19(30-4)17(13-15)24-22(27)21-16-9-7-8-10-18(26)20(16)14(3)23-21/h11-13,23H,5-10H2,1-4H3,(H,24,27).
What are the key properties of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide is sourced from PubChem (CID 147384222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).