SBWYIQHQFWIWNP-TZIWHRDSSA-N

Name: SBWYIQHQFWIWNP-TZIWHRDSSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₂₁F₁₁N₂O₃S — CID 122678916

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

SMILESO=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NCC(F)(F)F

InChIInChI=1S/C25H21F11N2O3S/c26-16-3-5-17(6-4-16)42(40,41)21-9-10-38(12-20(39)37-13-22(27,28)29)19(21)8-1-14-11-15(2-7-18(14)21)23(30,24(31,32)33)25(34,35)36/h2-7,11,19H,1,8-10,12-13H2,(H,37,39)/t19-,21-/m1/s1

InChIKeySBWYIQHQFWIWNP-TZIWHRDSSA-N

MW638.50 g/mol

LogP5.48

Rot. Bonds6

About SBWYIQHQFWIWNP-TZIWHRDSSA-N

SBWYIQHQFWIWNP-TZIWHRDSSA-N (PubChem CID 122678916) has the molecular formula C₂₅H₂₁F₁₁N₂O₃S and a molecular weight of 638.50 g/mol. Its IUPAC name is 2-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name	SBWYIQHQFWIWNP-TZIWHRDSSA-N
PubChem CID	122678916
Molecular Formula	C₂₅H₂₁F₁₁N₂O₃S
Molecular Weight	638.50 g/mol
Exact Mass	638.11
IUPAC Name	2-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILES	O=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NCC(F)(F)F
InChI	InChI=1S/C25H21F11N2O3S/c26-16-3-5-17(6-4-16)42(40,41)21-9-10-38(12-20(39)37-13-22(27,28)29)19(21)8-1-14-11-15(2-7-18(14)21)23(30,24(31,32)33)25(34,35)36/h2-7,11,19H,1,8-10,12-13H2,(H,37,39)/t19-,21-/m1/s1
InChIKey	SBWYIQHQFWIWNP-TZIWHRDSSA-N
XLogP	5.48
TPSA	66.48 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.50
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of SBWYIQHQFWIWNP-TZIWHRDSSA-N?

The IUPAC name of SBWYIQHQFWIWNP-TZIWHRDSSA-N (CID 122678916) is 2-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for SBWYIQHQFWIWNP-TZIWHRDSSA-N?

The canonical SMILES for SBWYIQHQFWIWNP-TZIWHRDSSA-N is O=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NCC(F)(F)F.

What is the InChIKey of SBWYIQHQFWIWNP-TZIWHRDSSA-N?

The InChIKey is SBWYIQHQFWIWNP-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H21F11N2O3S/c26-16-3-5-17(6-4-16)42(40,41)21-9-10-38(12-20(39)37-13-22(27,28)29)19(21)8-1-14-11-15(2-7-18(14)21)23(30,24(31,32)33)25(34,35)36/h2-7,11,19H,1,8-10,12-13H2,(H,37,39)/t19-,21-/m1/s1.

What are the key properties of SBWYIQHQFWIWNP-TZIWHRDSSA-N?

SBWYIQHQFWIWNP-TZIWHRDSSA-N has a molecular weight of 638.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for SBWYIQHQFWIWNP-TZIWHRDSSA-N is sourced from PubChem (CID 122678916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122678916 — identifiers, structure, computed properties (public domain)

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