4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C18H27ClN2O5S2 — CID 55689495

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27ClN2O5S2/c1-15-13-16(19)3-4-18(15)28(24,25)21(17-5-12-27(22,23)14-17)7-2-6-20-8-10-26-11-9-20/h3-4,13,17H,2,5-12,14H2,1H3
InChIKeyUDJOHHLXTHEIFY-UHFFFAOYSA-N
MW451.01 g/mol
LogP1.55
Rot. Bonds7

About 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 55689495) has the molecular formula C18H27ClN2O5S2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID55689495
Molecular FormulaC18H27ClN2O5S2
Molecular Weight451.01 g/mol
Exact Mass450.10
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27ClN2O5S2/c1-15-13-16(19)3-4-18(15)28(24,25)21(17-5-12-27(22,23)14-17)7-2-6-20-8-10-26-11-9-20/h3-4,13,17H,2,5-12,14H2,1H3
InChIKeyUDJOHHLXTHEIFY-UHFFFAOYSA-N
XLogP1.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 129375071
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55537846
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 129375077
N-(1,1-dioxothiolan-3-yl)-2,3,4,5,6-pentamethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55383917
N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide
CID 55384160
methyl 4-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
CID 55434726
methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
CID 55516389
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129370557
N-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55598179
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)pyrazole-4-sulfonamide
CID 146094195
3-[[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]-methylamino]propanenitrile
CID 55598260
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 55689495) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)N(CCCN1CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is UDJOHHLXTHEIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O5S2/c1-15-13-16(19)3-4-18(15)28(24,25)21(17-5-12-27(22,23)14-17)7-2-6-20-8-10-26-11-9-20/h3-4,13,17H,2,5-12,14H2,1H3.
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 451.01 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 55689495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).