N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide

C22H27N3O4S — CID 91504901

IUPACN-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(Cc2cc(C)cc(C)c2)C2CCN(C#N)C2)c1
InChIInChI=1S/C22H27N3O4S/c1-16-9-17(2)11-18(10-16)13-25(19-7-8-24(14-19)15-23)30(26,27)22-12-20(28-3)5-6-21(22)29-4/h5-6,9-12,19H,7-8,13-14H2,1-4H3
InChIKeyUORNTGHOCSSOTC-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.07
Rot. Bonds7

About N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide

N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 91504901) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID91504901
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(Cc2cc(C)cc(C)c2)C2CCN(C#N)C2)c1
InChIInChI=1S/C22H27N3O4S/c1-16-9-17(2)11-18(10-16)13-25(19-7-8-24(14-19)15-23)30(26,27)22-12-20(28-3)5-6-21(22)29-4/h5-6,9-12,19H,7-8,13-14H2,1-4H3
InChIKeyUORNTGHOCSSOTC-UHFFFAOYSA-N
XLogP3.07
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide
CID 90698901
N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 91221471
N-(azetidin-3-yl)-N-ethyl-2,5-dimethoxybenzenesulfonamide
CID 66181481
N-cyclopentyl-2,5-dimethoxy-N-[[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl]benzenesulfonamide
CID 26354535
N-cycloheptyl-2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788698
3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid
CID 87579481
N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 71838519
N-cyclopropyl-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 838669
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N-(2-amino-1-cyclopropylethyl)-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 116652179
N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide
CID 3711528
N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056436

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide (CID 91504901) is N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N(Cc2cc(C)cc(C)c2)C2CCN(C#N)C2)c1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is UORNTGHOCSSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-9-17(2)11-18(10-16)13-25(19-7-8-24(14-19)15-23)30(26,27)22-12-20(28-3)5-6-21(22)29-4/h5-6,9-12,19H,7-8,13-14H2,1-4H3.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide?
N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 91504901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).