4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide

C21H33ClN4O3S — CID 55660146

IUPAC4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCCN1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C21H33ClN4O3S/c1-2-24-13-15-25(16-14-24)10-6-9-23-21(27)18-7-8-19(22)20(17-18)30(28,29)26-11-4-3-5-12-26/h7-8,17H,2-6,9-16H2,1H3,(H,23,27)
InChIKeyFQJBLXVCMWCWOC-UHFFFAOYSA-N
MW457.04 g/mol
LogP2.27
Rot. Bonds8

About 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 55660146) has the molecular formula C21H33ClN4O3S and a molecular weight of 457.04 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID55660146
Molecular FormulaC21H33ClN4O3S
Molecular Weight457.04 g/mol
Exact Mass456.20
IUPAC Name4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCCN1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C21H33ClN4O3S/c1-2-24-13-15-25(16-14-24)10-6-9-23-21(27)18-7-8-19(22)20(17-18)30(28,29)26-11-4-3-5-12-26/h7-8,17H,2-6,9-16H2,1H3,(H,23,27)
InChIKeyFQJBLXVCMWCWOC-UHFFFAOYSA-N
XLogP2.27
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55660270
3,4-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 110444148
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-pentylbenzamide
CID 99969242
4-chloro-N-(3-imidazol-1-ylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 30944265
4-chloro-3-piperidin-1-ylsulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 9264502
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 70702635
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 78871188
4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24550601
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl-di(propan-2-yl)azanium
CID 8919180
4-chloro-N-[2-(4-chlorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92532196

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide (CID 55660146) is 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide is CCN1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is FQJBLXVCMWCWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O3S/c1-2-24-13-15-25(16-14-24)10-6-9-23-21(27)18-7-8-19(22)20(17-18)30(28,29)26-11-4-3-5-12-26/h7-8,17H,2-6,9-16H2,1H3,(H,23,27).
What are the key properties of 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 457.04 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55660146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).