N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

C17H17N3O3S — CID 95769679

IUPACN-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESO=S(=O)(N[C@H]1CCCOc2ccccc21)c1c[nH]c2ncccc12
InChIInChI=1S/C17H17N3O3S/c21-24(22,16-11-19-17-13(16)6-3-9-18-17)20-14-7-4-10-23-15-8-2-1-5-12(14)15/h1-3,5-6,8-9,11,14,20H,4,7,10H2,(H,18,19)/t14-/m0/s1
InChIKeyPXMRZVHVPIVAGS-AWEZNQCLSA-N
MW343.41 g/mol
LogP2.76
Rot. Bonds3

About N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 95769679) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID95769679
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESO=S(=O)(N[C@H]1CCCOc2ccccc21)c1c[nH]c2ncccc12
InChIInChI=1S/C17H17N3O3S/c21-24(22,16-11-19-17-13(16)6-3-9-18-17)20-14-7-4-10-23-15-8-2-1-5-12(14)15/h1-3,5-6,8-9,11,14,20H,4,7,10H2,(H,18,19)/t14-/m0/s1
InChIKeyPXMRZVHVPIVAGS-AWEZNQCLSA-N
XLogP2.76
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 95769679) is N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is O=S(=O)(N[C@H]1CCCOc2ccccc21)c1c[nH]c2ncccc12.
What is the InChIKey of N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is PXMRZVHVPIVAGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-24(22,16-11-19-17-13(16)6-3-9-18-17)20-14-7-4-10-23-15-8-2-1-5-12(14)15/h1-3,5-6,8-9,11,14,20H,4,7,10H2,(H,18,19)/t14-/m0/s1.
What are the key properties of N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 343.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 95769679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).