N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide

C17H26ClN3O3S — CID 5110221

IUPACN-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C17H26ClN3O3S/c1-5-20-8-10-21(11-9-20)25(23,24)13-6-7-15(18)14(12-13)16(22)19-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,22)
InChIKeyKYRFUJQFJSVOAG-UHFFFAOYSA-N
MW387.93 g/mol
LogP2.19
Rot. Bonds4

About N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide

N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 5110221) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide
PubChem CID5110221
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC NameN-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C17H26ClN3O3S/c1-5-20-8-10-21(11-9-20)25(23,24)13-6-7-15(18)14(12-13)16(22)19-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,22)
InChIKeyKYRFUJQFJSVOAG-UHFFFAOYSA-N
XLogP2.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide (CID 5110221) is N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)CC1.
What is the InChIKey of N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is KYRFUJQFJSVOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3S/c1-5-20-8-10-21(11-9-20)25(23,24)13-6-7-15(18)14(12-13)16(22)19-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,19,22).
What are the key properties of N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide?
N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 387.93 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 5110221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).