N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide

C19H20Cl2N2O5S — CID 36804440

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide
SMILESO=C(CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20Cl2N2O5S/c20-15-5-4-14(11-16(15)21)29(25,26)23-8-1-2-19(24)22-9-7-13-3-6-17-18(10-13)28-12-27-17/h3-6,10-11,23H,1-2,7-9,12H2,(H,22,24)
InChIKeyXUBUYAITLYTLSQ-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.14
Rot. Bonds9

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide (PubChem CID 36804440) has the molecular formula C19H20Cl2N2O5S and a molecular weight of 459.35 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide
PubChem CID36804440
Molecular FormulaC19H20Cl2N2O5S
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide
SMILESO=C(CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20Cl2N2O5S/c20-15-5-4-14(11-16(15)21)29(25,26)23-8-1-2-19(24)22-9-7-13-3-6-17-18(10-13)28-12-27-17/h3-6,10-11,23H,1-2,7-9,12H2,(H,22,24)
InChIKeyXUBUYAITLYTLSQ-UHFFFAOYSA-N
XLogP3.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.14
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 3807874
3,4-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 43008790
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 39966777
N-[2-(benzenesulfonamido)ethyl]-4-(3,4-dichlorophenyl)butanamide
CID 78894551
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110606610
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
CID 72848010
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-piperidin-1-ylsulfonylpentanamide
CID 110615629
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyrazolidin-4-ylbutanamide
CID 134127537

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide (CID 36804440) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide is O=C(CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide?
The InChIKey is XUBUYAITLYTLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S/c20-15-5-4-14(11-16(15)21)29(25,26)23-8-1-2-19(24)22-9-7-13-3-6-17-18(10-13)28-12-27-17/h3-6,10-11,23H,1-2,7-9,12H2,(H,22,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide has a molecular weight of 459.35 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 36804440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).