4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid

C56H60N2O10S2 — CID 158693022

IUPAC4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(OC)ccc1OC.CCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C29H29NO4S.C27H31NO6S/c1-2-3-21-30(35(33,34)28-14-8-11-23-9-4-6-12-26(23)28)27-13-7-5-10-24(27)18-15-22-16-19-25(20-17-22)29(31)32;1-4-5-18-28(35(31,32)26-19-23(33-2)16-17-25(26)34-3)24-9-7-6-8-21(24)13-10-20-11-14-22(15-12-20)27(29)30/h4-14,16-17,19-20H,2-3,15,18,21H2,1H3,(H,31,32);6-9,11-12,14-17,19H,4-5,10,13,18H2,1-3H3,(H,29,30)
InChIKeyIGOZECKYKRGDSF-UHFFFAOYSA-N
MW985.23 g/mol
LogP11.50
Rot. Bonds22

About 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid

4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid (PubChem CID 158693022) has the molecular formula C56H60N2O10S2 and a molecular weight of 985.23 g/mol. Its IUPAC name is 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
PubChem CID158693022
Molecular FormulaC56H60N2O10S2
Molecular Weight985.23 g/mol
Exact Mass984.37
IUPAC Name4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(OC)ccc1OC.CCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C29H29NO4S.C27H31NO6S/c1-2-3-21-30(35(33,34)28-14-8-11-23-9-4-6-12-26(23)28)27-13-7-5-10-24(27)18-15-22-16-19-25(20-17-22)29(31)32;1-4-5-18-28(35(31,32)26-19-23(33-2)16-17-25(26)34-3)24-9-7-6-8-21(24)13-10-20-11-14-22(15-12-20)27(29)30/h4-14,16-17,19-20H,2-3,15,18,21H2,1H3,(H,31,32);6-9,11-12,14-17,19H,4-5,10,13,18H2,1-3H3,(H,29,30)
InChIKeyIGOZECKYKRGDSF-UHFFFAOYSA-N
XLogP11.50
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.23
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 68688710
4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68692458
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68689398
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CID 20559256
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CID 20628543
N-ethyl-2,5-dimethoxy-N-phenylbenzenesulfonamide
CID 768929
4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
CID 87540542
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
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CID 46585419

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid (CID 158693022) is 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid is CCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(OC)ccc1OC.CCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid?
The InChIKey is IGOZECKYKRGDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S.C27H31NO6S/c1-2-3-21-30(35(33,34)28-14-8-11-23-9-4-6-12-26(23)28)27-13-7-5-10-24(27)18-15-22-16-19-25(20-17-22)29(31)32;1-4-5-18-28(35(31,32)26-19-23(33-2)16-17-25(26)34-3)24-9-7-6-8-21(24)13-10-20-11-14-22(15-12-20)27(29)30/h4-14,16-17,19-20H,2-3,15,18,21H2,1H3,(H,31,32);6-9,11-12,14-17,19H,4-5,10,13,18H2,1-3H3,(H,29,30).
What are the key properties of 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid?
4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid has a molecular weight of 985.23 g/mol, XLogP of 11.50, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 158693022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).