4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide

C24H29N3O4S — CID 6667469

IUPAC4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)16-8-10-17(11-9-16)32(30,31)26-22(15-28)23(29)27-13-12-19-18-6-4-5-7-20(18)25-21(19)14-27/h4-11,22,25-26,28H,12-15H2,1-3H3/t22-/m0/s1
InChIKeyUQYZLERGHZMXDJ-QFIPXVFZSA-N
MW455.58 g/mol
LogP2.69
Rot. Bonds5

About 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide

4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide (PubChem CID 6667469) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide
PubChem CID6667469
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)16-8-10-17(11-9-16)32(30,31)26-22(15-28)23(29)27-13-12-19-18-6-4-5-7-20(18)25-21(19)14-27/h4-11,22,25-26,28H,12-15H2,1-3H3/t22-/m0/s1
InChIKeyUQYZLERGHZMXDJ-QFIPXVFZSA-N
XLogP2.69
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide (CID 6667469) is 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is UQYZLERGHZMXDJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-24(2,3)16-8-10-17(11-9-16)32(30,31)26-22(15-28)23(29)27-13-12-19-18-6-4-5-7-20(18)25-21(19)14-27/h4-11,22,25-26,28H,12-15H2,1-3H3/t22-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide?
4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 6667469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).