4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C12H15F3N2O5S2 — CID 170329785

IUPAC4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@H]2CC[C@H](O)C2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O5S2/c13-12(14,15)23(19,20)11-6-9(24(16,21)22)3-4-10(11)17-7-1-2-8(18)5-7/h3-4,6-8,17-18H,1-2,5H2,(H2,16,21,22)/t7-,8-/m0/s1
InChIKeyAPOFDUDNRBGSQI-YUMQZZPRSA-N
MW388.39 g/mol
LogP0.95
Rot. Bonds4

About 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 170329785) has the molecular formula C12H15F3N2O5S2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID170329785
Molecular FormulaC12H15F3N2O5S2
Molecular Weight388.39 g/mol
Exact Mass388.04
IUPAC Name4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@H]2CC[C@H](O)C2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O5S2/c13-12(14,15)23(19,20)11-6-9(24(16,21)22)3-4-10(11)17-7-1-2-8(18)5-7/h3-4,6-8,17-18H,1-2,5H2,(H2,16,21,22)/t7-,8-/m0/s1
InChIKeyAPOFDUDNRBGSQI-YUMQZZPRSA-N
XLogP0.95
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 170329785) is 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(N[C@H]2CC[C@H](O)C2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is APOFDUDNRBGSQI-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H15F3N2O5S2/c13-12(14,15)23(19,20)11-6-9(24(16,21)22)3-4-10(11)17-7-1-2-8(18)5-7/h3-4,6-8,17-18H,1-2,5H2,(H2,16,21,22)/t7-,8-/m0/s1.
What are the key properties of 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 388.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 170329785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).