2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol

C48H58N6O6S4 — CID 157138883

IUPAC2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)s3)C[C@@H]2Cc2ccccc2)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)s3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/2C24H29N3O3S2/c2*1-24(2,28)19-8-10-20(11-9-19)27-15-14-26(32(29,30)23-13-12-22(25)31-23)17-21(27)16-18-6-4-3-5-7-18/h2*3-13,21,28H,14-17,25H2,1-2H3/t2*21-/m00/s1
InChIKeyAJYLOSNPBUBZRH-WBWGXLNPSA-N
MW943.30 g/mol
LogP7.36
Rot. Bonds12

About 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol

2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 157138883) has the molecular formula C48H58N6O6S4 and a molecular weight of 943.30 g/mol. Its IUPAC name is 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID157138883
Molecular FormulaC48H58N6O6S4
Molecular Weight943.30 g/mol
Exact Mass942.33
IUPAC Name2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)s3)C[C@@H]2Cc2ccccc2)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)s3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/2C24H29N3O3S2/c2*1-24(2,28)19-8-10-20(11-9-19)27-15-14-26(32(29,30)23-13-12-22(25)31-23)17-21(27)16-18-6-4-3-5-7-18/h2*3-13,21,28H,14-17,25H2,1-2H3/t2*21-/m00/s1
InChIKeyAJYLOSNPBUBZRH-WBWGXLNPSA-N
XLogP7.36
TPSA173.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.30
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol (CID 157138883) is 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)s3)C[C@@H]2Cc2ccccc2)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(N)s3)C[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is AJYLOSNPBUBZRH-WBWGXLNPSA-N. The full InChI is InChI=1S/2C24H29N3O3S2/c2*1-24(2,28)19-8-10-20(11-9-19)27-15-14-26(32(29,30)23-13-12-22(25)31-23)17-21(27)16-18-6-4-3-5-7-18/h2*3-13,21,28H,14-17,25H2,1-2H3/t2*21-/m00/s1.
What are the key properties of 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol?
2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 943.30 g/mol, XLogP of 7.36, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 157138883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).