3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid

C31H32N4O10S2 — CID 155007285

IUPAC3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2cc(CCC(=O)O)c(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H32N4O10S2/c1-44-21-8-12-23(13-9-21)46(40,41)34(18-28(32)36)27-17-20(7-16-30(38)39)31(26-6-4-3-5-25(26)27)35(19-29(33)37)47(42,43)24-14-10-22(45-2)11-15-24/h3-6,8-15,17H,7,16,18-19H2,1-2H3,(H2,32,36)(H2,33,37)(H,38,39)
InChIKeyLFSYTNSCKJHRHR-UHFFFAOYSA-N
MW684.75 g/mol
LogP2.24
Rot. Bonds15

About 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid

3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid (PubChem CID 155007285) has the molecular formula C31H32N4O10S2 and a molecular weight of 684.75 g/mol. Its IUPAC name is 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid
PubChem CID155007285
Molecular FormulaC31H32N4O10S2
Molecular Weight684.75 g/mol
Exact Mass684.16
IUPAC Name3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2cc(CCC(=O)O)c(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H32N4O10S2/c1-44-21-8-12-23(13-9-21)46(40,41)34(18-28(32)36)27-17-20(7-16-30(38)39)31(26-6-4-3-5-25(26)27)35(19-29(33)37)47(42,43)24-14-10-22(45-2)11-15-24/h3-6,8-15,17H,7,16,18-19H2,1-2H3,(H2,32,36)(H2,33,37)(H,38,39)
InChIKeyLFSYTNSCKJHRHR-UHFFFAOYSA-N
XLogP2.24
TPSA216.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.75
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 73330369
N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
CID 77461035
2-[(4-Aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide
CID 164513524
2,2'-(Naphthalene-1,4-Diylbis(((4-Methoxyphenyl)sulfonyl)azanediyl))diacetamide
CID 91885637
4-[1,4-Bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]butanoic acid
CID 134155904
2-[1,4-Bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid
CID 134135178
3-[1,4-Bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid
CID 134141909
2-[[4-[[5-(2-Aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 155514454
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid
CID 155514912
2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 156010121
2-[[4-[(2-Amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-isothiocyanatophenyl)sulfonylamino]acetamide
CID 164612152
N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-4-(4-ethylpiperazin-1-yl)butanamide
CID 168284692

Frequently Asked Questions

What is the IUPAC name of 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid (CID 155007285) is 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid is COc1ccc(S(=O)(=O)N(CC(N)=O)c2cc(CCC(=O)O)c(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1.
What is the InChIKey of 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid?
The InChIKey is LFSYTNSCKJHRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O10S2/c1-44-21-8-12-23(13-9-21)46(40,41)34(18-28(32)36)27-17-20(7-16-30(38)39)31(26-6-4-3-5-25(26)27)35(19-29(33)37)47(42,43)24-14-10-22(45-2)11-15-24/h3-6,8-15,17H,7,16,18-19H2,1-2H3,(H2,32,36)(H2,33,37)(H,38,39).
What are the key properties of 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid?
3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid has a molecular weight of 684.75 g/mol, XLogP of 2.24, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-bis[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 155007285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).