3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide

C19H30N2O5S — CID 91957734

IUPAC3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(CN3CCCC3)CCOCC2)cc1OC
InChIInChI=1S/C19H30N2O5S/c1-24-17-6-5-16(13-18(17)25-2)27(22,23)20-14-19(7-11-26-12-8-19)15-21-9-3-4-10-21/h5-6,13,20H,3-4,7-12,14-15H2,1-2H3
InChIKeyBQEUQSQBMMSYCU-UHFFFAOYSA-N
MW398.53 g/mol
LogP1.87
Rot. Bonds8

About 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide

3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide (PubChem CID 91957734) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide
PubChem CID91957734
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(CN3CCCC3)CCOCC2)cc1OC
InChIInChI=1S/C19H30N2O5S/c1-24-17-6-5-16(13-18(17)25-2)27(22,23)20-14-19(7-11-26-12-8-19)15-21-9-3-4-10-21/h5-6,13,20H,3-4,7-12,14-15H2,1-2H3
InChIKeyBQEUQSQBMMSYCU-UHFFFAOYSA-N
XLogP1.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide
CID 91957934
3,4-dimethoxy-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzenesulfonamide
CID 93157622
3,4-dimethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120896903
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110292787
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248759
3,4-dimethoxy-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269288
3,4-dimethoxy-N-(2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 110643116
3,4-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890585
4-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methoxybenzenesulfonamide
CID 115454056
3,4-dimethoxy-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203510
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110292799
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide
CID 38376490

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide (CID 91957734) is 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2(CN3CCCC3)CCOCC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide?
The InChIKey is BQEUQSQBMMSYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-24-17-6-5-16(13-18(17)25-2)27(22,23)20-14-19(7-11-26-12-8-19)15-21-9-3-4-10-21/h5-6,13,20H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide?
3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[4-(pyrrolidin-1-ylmethyl)oxan-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 91957734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).