(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide

C29H33FN3O3S2+ — CID 10175039

IUPAC(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide
SMILESC[NH+]1CCC([C@H](NC(=O)[C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3F)cc2)c2ccccc2)CC1
InChIInChI=1S/C29H32FN3O3S2/c1-32-17-15-23(16-18-32)27(22-7-3-2-4-8-22)31-28(34)29-33(19-20-37-29)38(35,36)24-13-11-21(12-14-24)25-9-5-6-10-26(25)30/h2-14,23,27,29H,15-20H2,1H3,(H,31,34)/p+1/t27-,29+/m1/s1
InChIKeyXSKWWUPIAQUJKB-PXJZQJOASA-O
MW554.73 g/mol
LogP3.34
Rot. Bonds7

About (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide

(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 10175039) has the molecular formula C29H33FN3O3S2+ and a molecular weight of 554.73 g/mol. Its IUPAC name is (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide
PubChem CID10175039
Molecular FormulaC29H33FN3O3S2+
Molecular Weight554.73 g/mol
Exact Mass554.19
IUPAC Name(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide
SMILESC[NH+]1CCC([C@H](NC(=O)[C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3F)cc2)c2ccccc2)CC1
InChIInChI=1S/C29H32FN3O3S2/c1-32-17-15-23(16-18-32)27(22-7-3-2-4-8-22)31-28(34)29-33(19-20-37-29)38(35,36)24-13-11-21(12-14-24)25-9-5-6-10-26(25)30/h2-14,23,27,29H,15-20H2,1H3,(H,31,34)/p+1/t27-,29+/m1/s1
InChIKeyXSKWWUPIAQUJKB-PXJZQJOASA-O
XLogP3.34
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide (CID 10175039) is (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide is C[NH+]1CCC([C@H](NC(=O)[C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3F)cc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide?
The InChIKey is XSKWWUPIAQUJKB-PXJZQJOASA-O. The full InChI is InChI=1S/C29H32FN3O3S2/c1-32-17-15-23(16-18-32)27(22-7-3-2-4-8-22)31-28(34)29-33(19-20-37-29)38(35,36)24-13-11-21(12-14-24)25-9-5-6-10-26(25)30/h2-14,23,27,29H,15-20H2,1H3,(H,31,34)/p+1/t27-,29+/m1/s1.
What are the key properties of (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide?
(2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 554.73 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-fluorophenyl)phenyl]sulfonyl-N-[(S)-(1-methylpiperidin-1-ium-4-yl)-phenylmethyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 10175039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).