3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide

C27H31N3O4S — CID 70512568

IUPAC3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
SMILESO=C(NCCCOc1cccc(CN2CCCC2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H31N3O4S/c31-27(23-10-7-11-24(20-23)29-35(32,33)26-13-2-1-3-14-26)28-15-8-18-34-25-12-6-9-22(19-25)21-30-16-4-5-17-30/h1-3,6-7,9-14,19-20,29H,4-5,8,15-18,21H2,(H,28,31)
InChIKeyMGSTUFDFVFLQAW-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.28
Rot. Bonds11

About 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide

3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide (PubChem CID 70512568) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide.

Molecular Properties

Compound Name3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
PubChem CID70512568
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
SMILESO=C(NCCCOc1cccc(CN2CCCC2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H31N3O4S/c31-27(23-10-7-11-24(20-23)29-35(32,33)26-13-2-1-3-14-26)28-15-8-18-34-25-12-6-9-22(19-25)21-30-16-4-5-17-30/h1-3,6-7,9-14,19-20,29H,4-5,8,15-18,21H2,(H,28,31)
InChIKeyMGSTUFDFVFLQAW-UHFFFAOYSA-N
XLogP4.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.28
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

1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
CID 13277578
3-(benzenesulfonamido)-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55408119
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167
2-[(4-fluorophenyl)sulfonylamino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 45035731
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 55660110

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide?
The IUPAC name of 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide (CID 70512568) is 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide.
What is the SMILES notation for 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide?
The canonical SMILES for 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide is O=C(NCCCOc1cccc(CN2CCCC2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide?
The InChIKey is MGSTUFDFVFLQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c31-27(23-10-7-11-24(20-23)29-35(32,33)26-13-2-1-3-14-26)28-15-8-18-34-25-12-6-9-22(19-25)21-30-16-4-5-17-30/h1-3,6-7,9-14,19-20,29H,4-5,8,15-18,21H2,(H,28,31).
What are the key properties of 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide?
3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide has a molecular weight of 493.63 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide is sourced from PubChem (CID 70512568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).