N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide

C20H32N6O3S — CID 53077787

IUPACN,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide
SMILESCCN1CCN(C(=O)CCCn2nnc3cc(S(=O)(=O)N(CC)CC)ccc32)CC1
InChIInChI=1S/C20H32N6O3S/c1-4-23-12-14-24(15-13-23)20(27)8-7-11-26-19-10-9-17(16-18(19)21-22-26)30(28,29)25(5-2)6-3/h9-10,16H,4-8,11-15H2,1-3H3
InChIKeySOVTUAAUHKPEGN-UHFFFAOYSA-N
MW436.58 g/mol
LogP1.41
Rot. Bonds9

About N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide

N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide (PubChem CID 53077787) has the molecular formula C20H32N6O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide
PubChem CID53077787
Molecular FormulaC20H32N6O3S
Molecular Weight436.58 g/mol
Exact Mass436.23
IUPAC NameN,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide
SMILESCCN1CCN(C(=O)CCCn2nnc3cc(S(=O)(=O)N(CC)CC)ccc32)CC1
InChIInChI=1S/C20H32N6O3S/c1-4-23-12-14-24(15-13-23)20(27)8-7-11-26-19-10-9-17(16-18(19)21-22-26)30(28,29)25(5-2)6-3/h9-10,16H,4-8,11-15H2,1-3H3
InChIKeySOVTUAAUHKPEGN-UHFFFAOYSA-N
XLogP1.41
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53077613
N-(5-chloro-2-pyridinyl)-4-[5-(diethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077742
1-(4-methylpiperidin-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53028639
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53077736
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064568
1-[3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanoyl]piperidine-4-carboxamide
CID 53064458
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558
N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064515
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 53064559
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide (CID 53077787) is N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide is CCN1CCN(C(=O)CCCn2nnc3cc(S(=O)(=O)N(CC)CC)ccc32)CC1.
What is the InChIKey of N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide?
The InChIKey is SOVTUAAUHKPEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3S/c1-4-23-12-14-24(15-13-23)20(27)8-7-11-26-19-10-9-17(16-18(19)21-22-26)30(28,29)25(5-2)6-3/h9-10,16H,4-8,11-15H2,1-3H3.
What are the key properties of N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide?
N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide has a molecular weight of 436.58 g/mol, XLogP of 1.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide is sourced from PubChem (CID 53077787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).