N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide

C21H34N2O5S2 — CID 55508263

IUPACN-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(C(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H34N2O5S2/c1-4-7-15-23(19-14-16-29(25,26)17-19)21(24)13-10-18-8-11-20(12-9-18)30(27,28)22(5-2)6-3/h8-9,11-12,19H,4-7,10,13-17H2,1-3H3
InChIKeyJJBJDXROTXRFKQ-UHFFFAOYSA-N
MW458.65 g/mol
LogP2.47
Rot. Bonds11

About N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide

N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 55508263) has the molecular formula C21H34N2O5S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID55508263
Molecular FormulaC21H34N2O5S2
Molecular Weight458.65 g/mol
Exact Mass458.19
IUPAC NameN-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(C(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H34N2O5S2/c1-4-7-15-23(19-14-16-29(25,26)17-19)21(24)13-10-18-8-11-20(12-9-18)30(27,28)22(5-2)6-3/h8-9,11-12,19H,4-7,10,13-17H2,1-3H3
InChIKeyJJBJDXROTXRFKQ-UHFFFAOYSA-N
XLogP2.47
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 134026792
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55377281
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 55377218
4-butyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 110757494
N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
CID 55358415
N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide
CID 56572768
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710
3-(4-aminophenyl)-N-butyl-N-cyclopropylpropanamide
CID 61105833
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 55352317
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 55508263) is N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide is CCCCN(C(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is JJBJDXROTXRFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5S2/c1-4-7-15-23(19-14-16-29(25,26)17-19)21(24)13-10-18-8-11-20(12-9-18)30(27,28)22(5-2)6-3/h8-9,11-12,19H,4-7,10,13-17H2,1-3H3.
What are the key properties of N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide?
N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 458.65 g/mol, XLogP of 2.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 55508263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).