N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide

C22H30N4O3S2 — CID 170607682

IUPACN-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide
SMILES[H]/N=C(/c1c(C)cccc1NS(=O)(=O)c1ccn(S(=O)C(C)C)c1)N1CCCC2(CC2)C1
InChIInChI=1S/C22H30N4O3S2/c1-16(2)30(27)26-13-8-18(14-26)31(28,29)24-19-7-4-6-17(3)20(19)21(23)25-12-5-9-22(15-25)10-11-22/h4,6-8,13-14,16,23-24H,5,9-12,15H2,1-3H3/b23-21-
InChIKeyGWRNDFBSJFBVGD-LNVKXUELSA-N
MW462.64 g/mol
LogP3.72
Rot. Bonds6

About N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide

N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide (PubChem CID 170607682) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide
PubChem CID170607682
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC NameN-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide
SMILES[H]/N=C(/c1c(C)cccc1NS(=O)(=O)c1ccn(S(=O)C(C)C)c1)N1CCCC2(CC2)C1
InChIInChI=1S/C22H30N4O3S2/c1-16(2)30(27)26-13-8-18(14-26)31(28,29)24-19-7-4-6-17(3)20(19)21(23)25-12-5-9-22(15-25)10-11-22/h4,6-8,13-14,16,23-24H,5,9-12,15H2,1-3H3/b23-21-
InChIKeyGWRNDFBSJFBVGD-LNVKXUELSA-N
XLogP3.72
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluorophenyl)sulfonylamino]-6-methylbenzenecarboximidamide
CID 107806205
3,4-dichloro-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55894997
2-methyl-6-(sulfamoylamino)benzenecarboximidamide
CID 107806238
2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide
CID 55894867
2-[(4-chlorophenyl)sulfonylamino]-6-methylbenzoic acid
CID 58892095
3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline
CID 170607620
2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55895758
N-[3-fluoro-2-[7-(5-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-methylbenzenesulfonamide
CID 170608051
3,3-dimethyl-N-(2-methylphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-indole-5-sulfonamide
CID 46385622
N-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108586
methyl 2-methyl-6-[(3-sulfamoylphenyl)sulfonylamino]benzoate
CID 18283717
2-(dimethylsulfamoylamino)-6-methylbenzenecarboximidamide
CID 107806235

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide?
The IUPAC name of N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide (CID 170607682) is N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide?
The canonical SMILES for N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide is [H]/N=C(/c1c(C)cccc1NS(=O)(=O)c1ccn(S(=O)C(C)C)c1)N1CCCC2(CC2)C1.
What is the InChIKey of N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide?
The InChIKey is GWRNDFBSJFBVGD-LNVKXUELSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-16(2)30(27)26-13-8-18(14-26)31(28,29)24-19-7-4-6-17(3)20(19)21(23)25-12-5-9-22(15-25)10-11-22/h4,6-8,13-14,16,23-24H,5,9-12,15H2,1-3H3/b23-21-.
What are the key properties of N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide?
N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide has a molecular weight of 462.64 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-azaspiro[2.5]octane-5-carboximidoyl)-3-methylphenyl]-1-propan-2-ylsulfinylpyrrole-3-sulfonamide is sourced from PubChem (CID 170607682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).