[4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate

C33H33N3O8S2 — CID 45269699

IUPAC[4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate
SMILESO=C(N[C@@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C33H33N3O8S2/c37-32(35-20-22-36(23-21-35)45(39,40)29-12-6-2-7-13-29)31(34-33(38)43-25-27-10-4-1-5-11-27)24-26-16-18-28(19-17-26)44-46(41,42)30-14-8-3-9-15-30/h1-19,31H,20-25H2,(H,34,38)/t31-/m0/s1
InChIKeyBBIAIDFHZVDIRM-HKBQPEDESA-N
MW663.77 g/mol
LogP3.82
Rot. Bonds11

About [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate

[4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate (PubChem CID 45269699) has the molecular formula C33H33N3O8S2 and a molecular weight of 663.77 g/mol. Its IUPAC name is [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate
PubChem CID45269699
Molecular FormulaC33H33N3O8S2
Molecular Weight663.77 g/mol
Exact Mass663.17
IUPAC Name[4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate
SMILESO=C(N[C@@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C33H33N3O8S2/c37-32(35-20-22-36(23-21-35)45(39,40)29-12-6-2-7-13-29)31(34-33(38)43-25-27-10-4-1-5-11-27)24-26-16-18-28(19-17-26)44-46(41,42)30-14-8-3-9-15-30/h1-19,31H,20-25H2,(H,34,38)/t31-/m0/s1
InChIKeyBBIAIDFHZVDIRM-HKBQPEDESA-N
XLogP3.82
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate with MolForge

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Related Compounds

benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46432147
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87541703
benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74307056
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
CID 71267155
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate (CID 45269699) is [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate is O=C(N[C@@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate?
The InChIKey is BBIAIDFHZVDIRM-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33N3O8S2/c37-32(35-20-22-36(23-21-35)45(39,40)29-12-6-2-7-13-29)31(34-33(38)43-25-27-10-4-1-5-11-27)24-26-16-18-28(19-17-26)44-46(41,42)30-14-8-3-9-15-30/h1-19,31H,20-25H2,(H,34,38)/t31-/m0/s1.
What are the key properties of [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate?
[4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate has a molecular weight of 663.77 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate is sourced from PubChem (CID 45269699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).