2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C24H30F3N3O3S2 — CID 123727778

IUPAC2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CNCC2CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O3S2/c1-23(31,24(25,26)27)18-8-10-19(11-9-18)30-13-12-29(16-20(30)15-28-14-17-6-7-17)35(32,33)22-5-3-2-4-21(22)34/h2-5,8-11,17,20,28,31,34H,6-7,12-16H2,1H3/t20-,23?/m0/s1
InChIKeyWJBPCDVREKKKFF-AJZOCDQUSA-N
MW529.65 g/mol
LogP3.62
Rot. Bonds8

About 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123727778) has the molecular formula C24H30F3N3O3S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID123727778
Molecular FormulaC24H30F3N3O3S2
Molecular Weight529.65 g/mol
Exact Mass529.17
IUPAC Name2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CNCC2CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O3S2/c1-23(31,24(25,26)27)18-8-10-19(11-9-18)30-13-12-29(16-20(30)15-28-14-17-6-7-17)35(32,33)22-5-3-2-4-21(22)34/h2-5,8-11,17,20,28,31,34H,6-7,12-16H2,1H3/t20-,23?/m0/s1
InChIKeyWJBPCDVREKKKFF-AJZOCDQUSA-N
XLogP3.62
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 123727778) is 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CNCC2CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WJBPCDVREKKKFF-AJZOCDQUSA-N. The full InChI is InChI=1S/C24H30F3N3O3S2/c1-23(31,24(25,26)27)18-8-10-19(11-9-18)30-13-12-29(16-20(30)15-28-14-17-6-7-17)35(32,33)22-5-3-2-4-21(22)34/h2-5,8-11,17,20,28,31,34H,6-7,12-16H2,1H3/t20-,23?/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 529.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123727778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).