N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide

C21H25N3O6S2 — CID 91221471

IUPACN-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C2CCN(C#N)C2)c1
InChIInChI=1S/C21H25N3O6S2/c1-29-18-6-9-20(30-2)21(12-18)32(27,28)24(17-10-11-23(14-17)15-22)13-16-4-7-19(8-5-16)31(3,25)26/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeySOQSMWBSFZLIRI-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.85
Rot. Bonds8

About N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide

N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide (PubChem CID 91221471) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
PubChem CID91221471
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C2CCN(C#N)C2)c1
InChIInChI=1S/C21H25N3O6S2/c1-29-18-6-9-20(30-2)21(12-18)32(27,28)24(17-10-11-23(14-17)15-22)13-16-4-7-19(8-5-16)31(3,25)26/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeySOQSMWBSFZLIRI-UHFFFAOYSA-N
XLogP1.85
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide (CID 91221471) is N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C2CCN(C#N)C2)c1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide?
The InChIKey is SOQSMWBSFZLIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-29-18-6-9-20(30-2)21(12-18)32(27,28)24(17-10-11-23(14-17)15-22)13-16-4-7-19(8-5-16)31(3,25)26/h4-9,12,17H,10-11,13-14H2,1-3H3.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide?
N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide has a molecular weight of 479.58 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxy-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 91221471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).