2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide

C21H32ClN3O4S — CID 55923154

IUPAC2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)ccc1Cl
InChIInChI=1S/C21H32ClN3O4S/c1-5-25(6-2)30(28,29)19-15-17(8-9-18(19)22)21(27)24-13-11-23(12-14-24)20(26)10-7-16(3)4/h8-9,15-16H,5-7,10-14H2,1-4H3
InChIKeyBOQOYBUFOLYSAN-UHFFFAOYSA-N
MW458.02 g/mol
LogP3.09
Rot. Bonds8

About 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide

2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55923154) has the molecular formula C21H32ClN3O4S and a molecular weight of 458.02 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55923154
Molecular FormulaC21H32ClN3O4S
Molecular Weight458.02 g/mol
Exact Mass457.18
IUPAC Name2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)ccc1Cl
InChIInChI=1S/C21H32ClN3O4S/c1-5-25(6-2)30(28,29)19-15-17(8-9-18(19)22)21(27)24-13-11-23(12-14-24)20(26)10-7-16(3)4/h8-9,15-16H,5-7,10-14H2,1-4H3
InChIKeyBOQOYBUFOLYSAN-UHFFFAOYSA-N
XLogP3.09
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.02
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 32651732
2-chloro-N,N-diethyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 4683687
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
CID 9295967
2-chloro-N,N-diethyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340217
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
CID 55922896
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757
4-chloro-3-[ethyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 80704428
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide
CID 119520286
1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55922769
2-chloro-N,N-diethyl-5-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43073520
2-chloro-5-(6-chloro-2,3-dihydro-1,4-benzothiazine-4-carbonyl)-N,N-diethylbenzenesulfonamide
CID 55590090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide (CID 55923154) is 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is BOQOYBUFOLYSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O4S/c1-5-25(6-2)30(28,29)19-15-17(8-9-18(19)22)21(27)24-13-11-23(12-14-24)20(26)10-7-16(3)4/h8-9,15-16H,5-7,10-14H2,1-4H3.
What are the key properties of 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide?
2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 458.02 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55923154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).