3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide

C23H33N5O3S — CID 21032512

IUPAC3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide
SMILESCCC(C)c1cc(S(=O)(=O)NCCCN(CC)CC)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C23H33N5O3S/c1-5-17(4)19-15-18(32(30,31)24-13-10-14-27(6-2)7-3)16-22(23(19)29)28-25-20-11-8-9-12-21(20)26-28/h8-9,11-12,15-17,24,29H,5-7,10,13-14H2,1-4H3
InChIKeyZSRODPCLQWPXCK-UHFFFAOYSA-N
MW459.62 g/mol
LogP3.65
Rot. Bonds11

About 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide

3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide (PubChem CID 21032512) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide
PubChem CID21032512
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide
SMILESCCC(C)c1cc(S(=O)(=O)NCCCN(CC)CC)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C23H33N5O3S/c1-5-17(4)19-15-18(32(30,31)24-13-10-14-27(6-2)7-3)16-22(23(19)29)28-25-20-11-8-9-12-21(20)26-28/h8-9,11-12,15-17,24,29H,5-7,10,13-14H2,1-4H3
InChIKeyZSRODPCLQWPXCK-UHFFFAOYSA-N
XLogP3.65
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide?
The IUPAC name of 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide (CID 21032512) is 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide?
The canonical SMILES for 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide is CCC(C)c1cc(S(=O)(=O)NCCCN(CC)CC)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide?
The InChIKey is ZSRODPCLQWPXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-5-17(4)19-15-18(32(30,31)24-13-10-14-27(6-2)7-3)16-22(23(19)29)28-25-20-11-8-9-12-21(20)26-28/h8-9,11-12,15-17,24,29H,5-7,10,13-14H2,1-4H3.
What are the key properties of 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide?
3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide has a molecular weight of 459.62 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 21032512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).