2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide

C20H30ClN3O5S2 — CID 25161997

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30ClN3O5S2/c1-3-8-24(16-7-13-30(26,27)15-16)20(25)18-14-17(5-6-19(18)21)31(28,29)23-11-9-22(4-2)10-12-23/h5-6,14,16H,3-4,7-13,15H2,1-2H3
InChIKeySWFXMGNGACGLNL-UHFFFAOYSA-N
MW492.06 g/mol
LogP1.71
Rot. Bonds7

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide (PubChem CID 25161997) has the molecular formula C20H30ClN3O5S2 and a molecular weight of 492.06 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide
PubChem CID25161997
Molecular FormulaC20H30ClN3O5S2
Molecular Weight492.06 g/mol
Exact Mass491.13
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H30ClN3O5S2/c1-3-8-24(16-7-13-30(26,27)15-16)20(25)18-14-17(5-6-19(18)21)31(28,29)23-11-9-22(4-2)10-12-23/h5-6,14,16H,3-4,7-13,15H2,1-2H3
InChIKeySWFXMGNGACGLNL-UHFFFAOYSA-N
XLogP1.71
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(1,1-dioxidotetrahydro-3-thienyl)-N-isobutyl-3-(piperidin-1-ylsulfonyl)benzamide
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N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethyl-4-[(4-methylpiperidin-1-yl)sulfonyl]benzamide
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2-chloro-N-[(2,4-dichlorophenyl)methyl]-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 24856276
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CID 24979541
N-benzhydryl-2-chloro-5-(4-ethylpiperazino)sulfonyl-N-methyl-benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide (CID 25161997) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide is CCCN(C(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide?
The InChIKey is SWFXMGNGACGLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O5S2/c1-3-8-24(16-7-13-30(26,27)15-16)20(25)18-14-17(5-6-19(18)21)31(28,29)23-11-9-22(4-2)10-12-23/h5-6,14,16H,3-4,7-13,15H2,1-2H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide has a molecular weight of 492.06 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide is sourced from PubChem (CID 25161997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).