2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H25N3O4S — CID 70777660

IUPAC2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1c[nH]c(C(=O)N2CCc3ccc(S(=O)(=O)NCC4CCCO4)cc3C2)c1
InChIInChI=1S/C20H25N3O4S/c1-14-9-19(21-11-14)20(24)23-7-6-15-4-5-18(10-16(15)13-23)28(25,26)22-12-17-3-2-8-27-17/h4-5,9-11,17,21-22H,2-3,6-8,12-13H2,1H3
InChIKeyMCHXZFPVLACZJA-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.98
Rot. Bonds5

About 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70777660) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70777660
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1c[nH]c(C(=O)N2CCc3ccc(S(=O)(=O)NCC4CCCO4)cc3C2)c1
InChIInChI=1S/C20H25N3O4S/c1-14-9-19(21-11-14)20(24)23-7-6-15-4-5-18(10-16(15)13-23)28(25,26)22-12-17-3-2-8-27-17/h4-5,9-11,17,21-22H,2-3,6-8,12-13H2,1H3
InChIKeyMCHXZFPVLACZJA-UHFFFAOYSA-N
XLogP1.98
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide 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-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70718125
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
1-(4-methylbenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 29148959
1-(cyclopropanecarbonyl)-N-(oxolan-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 15996296
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2987091
1-(cyclobutanecarbonyl)-N-(oxolan-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 122174957
N,2-dimethyl-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 7477477
4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 120570714
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 20864301
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70777660) is 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1c[nH]c(C(=O)N2CCc3ccc(S(=O)(=O)NCC4CCCO4)cc3C2)c1.
What is the InChIKey of 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is MCHXZFPVLACZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-9-19(21-11-14)20(24)23-7-6-15-4-5-18(10-16(15)13-23)28(25,26)22-12-17-3-2-8-27-17/h4-5,9-11,17,21-22H,2-3,6-8,12-13H2,1H3.
What are the key properties of 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 403.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70777660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).