2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride

C27H33BrClN3O5S — CID 134132799

IUPAC2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccc2cc(OCCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H32BrN3O5S.ClH/c28-23-6-9-25(10-7-23)37(34,35)30-26(27(32)33)18-20-3-4-22-19-24(8-5-21(22)17-20)36-16-2-1-13-31-14-11-29-12-15-31;/h3-10,17,19,26,29-30H,1-2,11-16,18H2,(H,32,33);1H
InChIKeyAKUCSPKVCRDBCT-UHFFFAOYSA-N
MW627.00 g/mol
LogP4.06
Rot. Bonds12

About 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride

2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride (PubChem CID 134132799) has the molecular formula C27H33BrClN3O5S and a molecular weight of 627.00 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride
PubChem CID134132799
Molecular FormulaC27H33BrClN3O5S
Molecular Weight627.00 g/mol
Exact Mass625.10
IUPAC Name2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccc2cc(OCCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C27H32BrN3O5S.ClH/c28-23-6-9-25(10-7-23)37(34,35)30-26(27(32)33)18-20-3-4-22-19-24(8-5-21(22)17-20)36-16-2-1-13-31-14-11-29-12-15-31;/h3-10,17,19,26,29-30H,1-2,11-16,18H2,(H,32,33);1H
InChIKeyAKUCSPKVCRDBCT-UHFFFAOYSA-N
XLogP4.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.00
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride (CID 134132799) is 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride is Cl.O=C(O)C(Cc1ccc2cc(OCCCCN3CCNCC3)ccc2c1)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride?
The InChIKey is AKUCSPKVCRDBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O5S.ClH/c28-23-6-9-25(10-7-23)37(34,35)30-26(27(32)33)18-20-3-4-22-19-24(8-5-21(22)17-20)36-16-2-1-13-31-14-11-29-12-15-31;/h3-10,17,19,26,29-30H,1-2,11-16,18H2,(H,32,33);1H.
What are the key properties of 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride?
2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride has a molecular weight of 627.00 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylamino]-3-[6-(4-piperazin-1-ylbutoxy)naphthalen-2-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 134132799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).