benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride

C29H43ClN4O7S2 — CID 159254418

IUPACbenzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
SMILESCCCCS(=O)(=O)Cl.CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCN=[N+]=[N-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H34N4O5S.C4H9ClO2S/c1-2-3-18-35(31,32)28-24(25(30)34-20-22-10-6-4-7-11-22)19-21-12-14-23(15-13-21)33-17-9-5-8-16-27-29-26;1-2-3-4-8(5,6)7/h4,6-7,10-15,24,28H,2-3,5,8-9,16-20H2,1H3;2-4H2,1H3/t24-;/m0./s1
InChIKeyKVSAEAJVHVJLMA-JIDHJSLPSA-N
MW659.27 g/mol
LogP6.28
Rot. Bonds20

About benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride

benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride (PubChem CID 159254418) has the molecular formula C29H43ClN4O7S2 and a molecular weight of 659.27 g/mol. Its IUPAC name is benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride.

Molecular Properties

Compound Namebenzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
PubChem CID159254418
Molecular FormulaC29H43ClN4O7S2
Molecular Weight659.27 g/mol
Exact Mass658.23
IUPAC Namebenzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
SMILESCCCCS(=O)(=O)Cl.CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCN=[N+]=[N-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H34N4O5S.C4H9ClO2S/c1-2-3-18-35(31,32)28-24(25(30)34-20-22-10-6-4-7-11-22)19-21-12-14-23(15-13-21)33-17-9-5-8-16-27-29-26;1-2-3-4-8(5,6)7/h4,6-7,10-15,24,28H,2-3,5,8-9,16-20H2,1H3;2-4H2,1H3/t24-;/m0./s1
InChIKeyKVSAEAJVHVJLMA-JIDHJSLPSA-N
XLogP6.28
TPSA164.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.27
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
CID 67674550
benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate
CID 140990978
benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate
CID 174403687
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
CID 175666295
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride?
The IUPAC name of benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride (CID 159254418) is benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride.
What is the SMILES notation for benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride?
The canonical SMILES for benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride is CCCCS(=O)(=O)Cl.CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCN=[N+]=[N-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride?
The InChIKey is KVSAEAJVHVJLMA-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H34N4O5S.C4H9ClO2S/c1-2-3-18-35(31,32)28-24(25(30)34-20-22-10-6-4-7-11-22)19-21-12-14-23(15-13-21)33-17-9-5-8-16-27-29-26;1-2-3-4-8(5,6)7/h4,6-7,10-15,24,28H,2-3,5,8-9,16-20H2,1H3;2-4H2,1H3/t24-;/m0./s1.
What are the key properties of benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride?
benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride has a molecular weight of 659.27 g/mol, XLogP of 6.28, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride is sourced from PubChem (CID 159254418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).