(2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol

C17H13ClF3N3O3S2 — CID 76871910

IUPAC(2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1
InChIKeyKMKJDWRQGUEOJR-INIZCTEOSA-N
MW463.89 g/mol
LogP4.04
Rot. Bonds4

About (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 76871910) has the molecular formula C17H13ClF3N3O3S2 and a molecular weight of 463.89 g/mol. Its IUPAC name is (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID76871910
Molecular FormulaC17H13ClF3N3O3S2
Molecular Weight463.89 g/mol
Exact Mass463.00
IUPAC Name(2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1
InChIKeyKMKJDWRQGUEOJR-INIZCTEOSA-N
XLogP4.04
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 76871910) is (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol is C[C@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KMKJDWRQGUEOJR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 463.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[5-[(6-amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-chloro-3-pyridinyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 76871910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).