3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide

C28H34N4O6S2 — CID 135984964

IUPAC3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide
SMILESCCCCCS(=O)(=O)c1cccc(C2=NC(=O)c3c(-c4cccc(S(=O)(=O)NCCCCNC)c4)[nH]c(O)c32)c1
InChIInChI=1S/C28H34N4O6S2/c1-3-4-7-16-39(35,36)21-12-8-10-19(17-21)25-23-24(28(34)31-25)26(32-27(23)33)20-11-9-13-22(18-20)40(37,38)30-15-6-5-14-29-2/h8-13,17-18,29-30,32-33H,3-7,14-16H2,1-2H3
InChIKeyMKVDHFPXABZTIP-UHFFFAOYSA-N
MW586.74 g/mol
LogP3.62
Rot. Bonds14

About 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide

3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide (PubChem CID 135984964) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide
PubChem CID135984964
Molecular FormulaC28H34N4O6S2
Molecular Weight586.74 g/mol
Exact Mass586.19
IUPAC Name3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide
SMILESCCCCCS(=O)(=O)c1cccc(C2=NC(=O)c3c(-c4cccc(S(=O)(=O)NCCCCNC)c4)[nH]c(O)c32)c1
InChIInChI=1S/C28H34N4O6S2/c1-3-4-7-16-39(35,36)21-12-8-10-19(17-21)25-23-24(28(34)31-25)26(32-27(23)33)20-11-9-13-22(18-20)40(37,38)30-15-6-5-14-29-2/h8-13,17-18,29-30,32-33H,3-7,14-16H2,1-2H3
InChIKeyMKVDHFPXABZTIP-UHFFFAOYSA-N
XLogP3.62
TPSA157.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(diethylamino)propyl]-4-[4-[4-[4-[4-[3-(diethylamino)propylsulfamoyl]phenyl]phenyl]-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]phenyl]benzenesulfonamide
CID 145370090
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
3-(1-hydroxyethyl)-N-pentylbenzenesulfonamide
CID 43507340
N,N-diethyl-3-(pentylsulfamoyl)benzamide
CID 109065070
N-tridecylbenzenesulfonamide
CID 3514704
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
4-methyl-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058312
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
3-iodo-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965124

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide?
The IUPAC name of 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide (CID 135984964) is 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide?
The canonical SMILES for 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide is CCCCCS(=O)(=O)c1cccc(C2=NC(=O)c3c(-c4cccc(S(=O)(=O)NCCCCNC)c4)[nH]c(O)c32)c1.
What is the InChIKey of 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide?
The InChIKey is MKVDHFPXABZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-3-4-7-16-39(35,36)21-12-8-10-19(17-21)25-23-24(28(34)31-25)26(32-27(23)33)20-11-9-13-22(18-20)40(37,38)30-15-6-5-14-29-2/h8-13,17-18,29-30,32-33H,3-7,14-16H2,1-2H3.
What are the key properties of 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide?
3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide has a molecular weight of 586.74 g/mol, XLogP of 3.62, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-6-oxo-4-(3-pentylsulfonylphenyl)-2H-pyrrolo[3,4-c]pyrrol-1-yl]-N-[4-(methylamino)butyl]benzenesulfonamide is sourced from PubChem (CID 135984964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).