N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide

C20H28N4O3S — CID 86951270

IUPACN-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1cc(C)cc(C2CCCN2C(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)c1
InChIInChI=1S/C20H28N4O3S/c1-14-10-15(2)12-17(11-14)18-6-5-9-24(18)20(25)7-8-21-28(26,27)19-13-23(4)16(3)22-19/h10-13,18,21H,5-9H2,1-4H3
InChIKeySMUVCLFRIRFVGF-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.38
Rot. Bonds6

About N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide

N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 86951270) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID86951270
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1cc(C)cc(C2CCCN2C(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)c1
InChIInChI=1S/C20H28N4O3S/c1-14-10-15(2)12-17(11-14)18-6-5-9-24(18)20(25)7-8-21-28(26,27)19-13-23(4)16(3)22-19/h10-13,18,21H,5-9H2,1-4H3
InChIKeySMUVCLFRIRFVGF-UHFFFAOYSA-N
XLogP2.38
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119370897
(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
CID 86952499
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 119647259
1,2-dimethyl-N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]imidazole-4-sulfonamide;hydrochloride
CID 119545803
methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate
CID 62062661
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55955894
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513402
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55898654
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-N-pyrrolidin-3-ylpropanamide
CID 119452987
N-(2-amino-1-cyclopropylethyl)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanamide
CID 119616424

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide (CID 86951270) is N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide is Cc1cc(C)cc(C2CCCN2C(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)c1.
What is the InChIKey of N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is SMUVCLFRIRFVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14-10-15(2)12-17(11-14)18-6-5-9-24(18)20(25)7-8-21-28(26,27)19-13-23(4)16(3)22-19/h10-13,18,21H,5-9H2,1-4H3.
What are the key properties of N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide?
N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 404.54 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 86951270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).