2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide

C22H37N3O4S — CID 15664993

IUPAC2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
SMILESCCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIInChI=1S/C22H37N3O4S/c1-3-4-5-6-7-8-9-14-25-15-10-11-18(25)17-24-22(26)20-16-19(30(23,27)28)12-13-21(20)29-2/h12-13,16,18H,3-11,14-15,17H2,1-2H3,(H,24,26)(H2,23,27,28)/t18-/m0/s1
InChIKeyBCRHIOMGOHZPSX-SFHVURJKSA-N
MW439.62 g/mol
LogP3.29
Rot. Bonds13

About 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide

2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide (PubChem CID 15664993) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
PubChem CID15664993
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
SMILESCCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIInChI=1S/C22H37N3O4S/c1-3-4-5-6-7-8-9-14-25-15-10-11-18(25)17-24-22(26)20-16-19(30(23,27)28)12-13-21(20)29-2/h12-13,16,18H,3-11,14-15,17H2,1-2H3,(H,24,26)(H2,23,27,28)/t18-/m0/s1
InChIKeyBCRHIOMGOHZPSX-SFHVURJKSA-N
XLogP3.29
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S)-1-(cyclopentylmethyl)pyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide
CID 70606438
2,3-dimethoxy-N-[[(2R)-1-propylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 172640676
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydron;chloride
CID 45108246
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 42589509
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
N-butyl-2-methoxy-5-sulfamoylbenzamide
CID 31321939
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[ethylsulfonyl(methyl)amino]-2-methoxybenzamide
CID 12848777
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
2-methoxy-N-[(2R)-octan-2-yl]-5-sulfamoylbenzamide
CID 38280263
N-ethyl-2-methoxy-5-sulfamoylbenzamide
CID 6473438
2-methoxy-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide
CID 4883084
2,3-dimethoxy-N-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 969473

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide?
The IUPAC name of 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide (CID 15664993) is 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide.
What is the SMILES notation for 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide?
The canonical SMILES for 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide is CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.
What is the InChIKey of 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide?
The InChIKey is BCRHIOMGOHZPSX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-3-4-5-6-7-8-9-14-25-15-10-11-18(25)17-24-22(26)20-16-19(30(23,27)28)12-13-21(20)29-2/h12-13,16,18H,3-11,14-15,17H2,1-2H3,(H,24,26)(H2,23,27,28)/t18-/m0/s1.
What are the key properties of 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide?
2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide has a molecular weight of 439.62 g/mol, XLogP of 3.29, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide is sourced from PubChem (CID 15664993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).