N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide

C15H19N3O3S — CID 99837876

IUPACN-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCN[C@H]1CCCc2occc21)c1cccnc1
InChIInChI=1S/C15H19N3O3S/c19-22(20,12-3-2-7-16-11-12)18-9-8-17-14-4-1-5-15-13(14)6-10-21-15/h2-3,6-7,10-11,14,17-18H,1,4-5,8-9H2/t14-/m0/s1
InChIKeyUITSYQPUEMJJRT-AWEZNQCLSA-N
MW321.40 g/mol
LogP1.62
Rot. Bonds6

About N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide

N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide (PubChem CID 99837876) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide
PubChem CID99837876
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCN[C@H]1CCCc2occc21)c1cccnc1
InChIInChI=1S/C15H19N3O3S/c19-22(20,12-3-2-7-16-11-12)18-9-8-17-14-4-1-5-15-13(14)6-10-21-15/h2-3,6-7,10-11,14,17-18H,1,4-5,8-9H2/t14-/m0/s1
InChIKeyUITSYQPUEMJJRT-AWEZNQCLSA-N
XLogP1.62
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide with MolForge

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Related Compounds

N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide
CID 113315133
(4R)-N-(2-pyridin-3-yloxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 99778869
N-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]pyridine-3-sulfonamide
CID 124514745
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 86984838
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058
N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466439
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butanamide
CID 115466341
N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208271
N-(cyclobutylmethyl)pyridine-3-sulfonamide
CID 47331342
N-(1,2-oxazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 106415750
4-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]phenol
CID 115466423
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide (CID 99837876) is N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide is O=S(=O)(NCCN[C@H]1CCCc2occc21)c1cccnc1.
What is the InChIKey of N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide?
The InChIKey is UITSYQPUEMJJRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-22(20,12-3-2-7-16-11-12)18-9-8-17-14-4-1-5-15-13(14)6-10-21-15/h2-3,6-7,10-11,14,17-18H,1,4-5,8-9H2/t14-/m0/s1.
What are the key properties of N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide?
N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide has a molecular weight of 321.40 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 99837876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).