2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid

C25H29N3O5S — CID 141449216

IUPAC2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid
SMILESCC(Oc1ccc2cc(CC(NS(=O)(=O)c3ccccc3)C(=O)O)ccc2c1)N1CCNCC1
InChIInChI=1S/C25H29N3O5S/c1-18(28-13-11-26-12-14-28)33-22-10-9-20-15-19(7-8-21(20)17-22)16-24(25(29)30)27-34(31,32)23-5-3-2-4-6-23/h2-10,15,17-18,24,26-27H,11-14,16H2,1H3,(H,29,30)
InChIKeyWQUQOTTXKIQJOZ-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.44
Rot. Bonds9

About 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid

2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid (PubChem CID 141449216) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid
PubChem CID141449216
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid
SMILESCC(Oc1ccc2cc(CC(NS(=O)(=O)c3ccccc3)C(=O)O)ccc2c1)N1CCNCC1
InChIInChI=1S/C25H29N3O5S/c1-18(28-13-11-26-12-14-28)33-22-10-9-20-15-19(7-8-21(20)17-22)16-24(25(29)30)27-34(31,32)23-5-3-2-4-6-23/h2-10,15,17-18,24,26-27H,11-14,16H2,1H3,(H,29,30)
InChIKeyWQUQOTTXKIQJOZ-UHFFFAOYSA-N
XLogP2.44
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride
CID 134153267
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 3-phenyl-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoate
CID 110504250
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
N-cyano-N-ethyl-2-[(4-methoxyphenyl)sulfonylamino]-3-naphthalen-2-ylpropanamide
CID 87927472
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid
CID 42531153
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid (CID 141449216) is 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid is CC(Oc1ccc2cc(CC(NS(=O)(=O)c3ccccc3)C(=O)O)ccc2c1)N1CCNCC1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid?
The InChIKey is WQUQOTTXKIQJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-18(28-13-11-26-12-14-28)33-22-10-9-20-15-19(7-8-21(20)17-22)16-24(25(29)30)27-34(31,32)23-5-3-2-4-6-23/h2-10,15,17-18,24,26-27H,11-14,16H2,1H3,(H,29,30).
What are the key properties of 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid?
2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid has a molecular weight of 483.59 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 141449216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).