N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide

C19H27ClN2O6S2 — CID 55483224

IUPACN-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
SMILESCCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27ClN2O6S2/c1-2-3-7-22(15-6-12-29(24,25)14-15)19(23)17-13-16(4-5-18(17)20)30(26,27)21-8-10-28-11-9-21/h4-5,13,15H,2-3,6-12,14H2,1H3
InChIKeyBMYUVUZHZGSLJJ-UHFFFAOYSA-N
MW479.02 g/mol
LogP1.79
Rot. Bonds7

About N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide

N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 55483224) has the molecular formula C19H27ClN2O6S2 and a molecular weight of 479.02 g/mol. Its IUPAC name is N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
PubChem CID55483224
Molecular FormulaC19H27ClN2O6S2
Molecular Weight479.02 g/mol
Exact Mass478.10
IUPAC NameN-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
SMILESCCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27ClN2O6S2/c1-2-3-7-22(15-6-12-29(24,25)14-15)19(23)17-13-16(4-5-18(17)20)30(26,27)21-8-10-28-11-9-21/h4-5,13,15H,2-3,6-12,14H2,1H3
InChIKeyBMYUVUZHZGSLJJ-UHFFFAOYSA-N
XLogP1.79
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55377281
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-morpholin-4-ylsulfonylbenzamide
CID 55774441
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
CID 24978947
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide
CID 55330320
N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55508029
N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 55377218
2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 2426270
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 5042626
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 41165925
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55607998

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide (CID 55483224) is N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide is CCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is BMYUVUZHZGSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O6S2/c1-2-3-7-22(15-6-12-29(24,25)14-15)19(23)17-13-16(4-5-18(17)20)30(26,27)21-8-10-28-11-9-21/h4-5,13,15H,2-3,6-12,14H2,1H3.
What are the key properties of N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide?
N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 479.02 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 55483224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).