4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C26H31BrN4O5S — CID 73330286

IUPAC4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCCCN(C)C)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1C
InChIInChI=1S/C26H31BrN4O5S/c1-16-24(18(3)32)17(2)28-25(16)26(33)29-21-11-12-22(36-14-6-13-31(4)5)23(15-21)37(34,35)30-20-9-7-19(27)8-10-20/h7-12,15,28,30H,6,13-14H2,1-5H3,(H,29,33)
InChIKeyGXRPUIRLBQQZJB-UHFFFAOYSA-N
MW591.53 g/mol
LogP4.98
Rot. Bonds11

About 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 73330286) has the molecular formula C26H31BrN4O5S and a molecular weight of 591.53 g/mol. Its IUPAC name is 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID73330286
Molecular FormulaC26H31BrN4O5S
Molecular Weight591.53 g/mol
Exact Mass590.12
IUPAC Name4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCCCN(C)C)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1C
InChIInChI=1S/C26H31BrN4O5S/c1-16-24(18(3)32)17(2)28-25(16)26(33)29-21-11-12-22(36-14-6-13-31(4)5)23(15-21)37(34,35)30-20-9-7-19(27)8-10-20/h7-12,15,28,30H,6,13-14H2,1-5H3,(H,29,33)
InChIKeyGXRPUIRLBQQZJB-UHFFFAOYSA-N
XLogP4.98
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.53
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 71771099
4-acetyl-3,5-dimethyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-1H-pyrrole-2-carboxamide
CID 35865008
ethyl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17414941
4-acetyl-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 5033969
propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26816678
4-acetyl-N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2519212
ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42025091
4-acetyl-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 25335187
N-[3-[(4-bromophenyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 26951683
N-[3-[(4-bromophenyl)sulfamoyl]-4-methoxyphenyl]-2,6-dimethylbenzamide
CID 71771105
ethyl 4-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17492838
4-acetyl-N-[4-(diethylsulfamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 9415910

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 73330286) is 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCCCN(C)C)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1C.
What is the InChIKey of 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is GXRPUIRLBQQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O5S/c1-16-24(18(3)32)17(2)28-25(16)26(33)29-21-11-12-22(36-14-6-13-31(4)5)23(15-21)37(34,35)30-20-9-7-19(27)8-10-20/h7-12,15,28,30H,6,13-14H2,1-5H3,(H,29,33).
What are the key properties of 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 591.53 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-[(4-bromophenyl)sulfamoyl]-4-[3-(dimethylamino)propoxy]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 73330286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).