N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide

C19H28N2O6S2 — CID 55330320

IUPACN-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O6S2/c1-3-7-21(17-6-12-28(23,24)14-17)19(22)16-5-4-15(2)18(13-16)29(25,26)20-8-10-27-11-9-20/h4-5,13,17H,3,6-12,14H2,1-2H3
InChIKeyKMDFEDDAZLUROG-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.06
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide

N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide (PubChem CID 55330320) has the molecular formula C19H28N2O6S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide
PubChem CID55330320
Molecular FormulaC19H28N2O6S2
Molecular Weight444.58 g/mol
Exact Mass444.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O6S2/c1-3-7-21(17-6-12-28(23,24)14-17)19(22)16-5-4-15(2)18(13-16)29(25,26)20-8-10-27-11-9-20/h4-5,13,17H,3,6-12,14H2,1-2H3
InChIKeyKMDFEDDAZLUROG-UHFFFAOYSA-N
XLogP1.06
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3947537
N,N-diethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26583598
N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 55483224
3-(diethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-methylbenzamide
CID 97028486
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-cyclopropyl-4-methyl-3-morpholin-4-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 37483746
N-(2,5-dimethylphenyl)-N-ethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55592874
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
CID 55573266
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55377281
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 25337775
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide (CID 55330320) is N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide is CCCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide?
The InChIKey is KMDFEDDAZLUROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S2/c1-3-7-21(17-6-12-28(23,24)14-17)19(22)16-5-4-15(2)18(13-16)29(25,26)20-8-10-27-11-9-20/h4-5,13,17H,3,6-12,14H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide?
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide has a molecular weight of 444.58 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide is sourced from PubChem (CID 55330320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).