2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium

C22H34N3O3S+ — CID 2100893

IUPAC2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CC[NH+](C(C)C)C(C)C)c2C)cc1
InChIInChI=1S/C22H33N3O3S/c1-15(2)24(16(3)4)12-13-25-18(6)14-21(19(25)7)22(26)23-29(27,28)20-10-8-17(5)9-11-20/h8-11,14-16H,12-13H2,1-7H3,(H,23,26)/p+1
InChIKeyMLGLQWPCQOSRMA-UHFFFAOYSA-O
MW420.60 g/mol
LogP2.23
Rot. Bonds8

About 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium

2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium (PubChem CID 2100893) has the molecular formula C22H34N3O3S+ and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium
PubChem CID2100893
Molecular FormulaC22H34N3O3S+
Molecular Weight420.60 g/mol
Exact Mass420.23
IUPAC Name2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CC[NH+](C(C)C)C(C)C)c2C)cc1
InChIInChI=1S/C22H33N3O3S/c1-15(2)24(16(3)4)12-13-25-18(6)14-21(19(25)7)22(26)23-29(27,28)20-10-8-17(5)9-11-20/h8-11,14-16H,12-13H2,1-7H3,(H,23,26)/p+1
InChIKeyMLGLQWPCQOSRMA-UHFFFAOYSA-O
XLogP2.23
TPSA72.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium 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

1-cyclopropyl-2,5-dimethyl-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 2325885
2-benzyl-N-(4-methylphenyl)sulfonylbenzamide
CID 132940994
triethyl-[(4-methylphenyl)sulfonylcarbamoyl]phosphanium
CID 134977826
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
1-(4-methylphenyl)sulfonyl-3-[[5-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]furan-2-yl]methyl]urea
CID 19387723
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-(4-bromophenyl)sulfonyl-4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)benzamide
CID 110161945
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
2-[(4-bromophenyl)methoxy]-4-methyl-N-(4-methylsulfonylphenyl)sulfonylbenzamide
CID 110161798
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
CID 36691003
1-aminopropan-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 110192023
1-[(2S)-butan-2-yl]-N-(4-fluorophenyl)sulfonyl-5-methylpyrazole-4-carboxamide
CID 99859445

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium?
The IUPAC name of 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium (CID 2100893) is 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium?
The canonical SMILES for 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium is Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CC[NH+](C(C)C)C(C)C)c2C)cc1.
What is the InChIKey of 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium?
The InChIKey is MLGLQWPCQOSRMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3O3S/c1-15(2)24(16(3)4)12-13-25-18(6)14-21(19(25)7)22(26)23-29(27,28)20-10-8-17(5)9-11-20/h8-11,14-16H,12-13H2,1-7H3,(H,23,26)/p+1.
What are the key properties of 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium?
2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium has a molecular weight of 420.60 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(4-methylphenyl)sulfonylcarbamoyl]pyrrol-1-yl]ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 2100893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).