3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

C13H20ClN3O3S — CID 106052686

IUPAC3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCOc1c(CN)cc(Cl)cc1S(=O)(=O)NC1CCN(C)C1
InChIInChI=1S/C13H20ClN3O3S/c1-17-4-3-11(8-17)16-21(18,19)12-6-10(14)5-9(7-15)13(12)20-2/h5-6,11,16H,3-4,7-8,15H2,1-2H3
InChIKeySGQQVRVIPTXOIM-UHFFFAOYSA-N
MW333.84 g/mol
LogP0.79
Rot. Bonds5

About 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106052686) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID106052686
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCOc1c(CN)cc(Cl)cc1S(=O)(=O)NC1CCN(C)C1
InChIInChI=1S/C13H20ClN3O3S/c1-17-4-3-11(8-17)16-21(18,19)12-6-10(14)5-9(7-15)13(12)20-2/h5-6,11,16H,3-4,7-8,15H2,1-2H3
InChIKeySGQQVRVIPTXOIM-UHFFFAOYSA-N
XLogP0.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-5-chloro-2-methoxy-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551861
2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052637
3,5-dichloro-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 110758530
2-amino-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61462084
3-(aminomethyl)-5-chloro-N-cyclobutyl-2-methylbenzenesulfonamide
CID 82885175
3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640
3-(aminomethyl)-5-chloro-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053865
2-(aminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 61222385
4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949736
3-bromo-5-chloro-2-methoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 55914799
3-(aminomethyl)-2,5-dichloro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114552033
5-(aminomethyl)-2-chloro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025172

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 106052686) is 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is COc1c(CN)cc(Cl)cc1S(=O)(=O)NC1CCN(C)C1.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is SGQQVRVIPTXOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-17-4-3-11(8-17)16-21(18,19)12-6-10(14)5-9(7-15)13(12)20-2/h5-6,11,16H,3-4,7-8,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 333.84 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106052686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).