4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid

C31H34N2O4S — CID 11519374

IUPAC4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C31H34N2O4S/c1-4-5-22-33(38(36,37)30-15-9-11-26-27(30)12-8-14-29(26)32(2)3)28-13-7-6-10-24(28)19-16-23-17-20-25(21-18-23)31(34)35/h6-15,17-18,20-21H,4-5,16,19,22H2,1-3H3,(H,34,35)
InChIKeyDTLDEKBIQRUAKV-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.38
Rot. Bonds11

About 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 11519374) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID11519374
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC Name4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C31H34N2O4S/c1-4-5-22-33(38(36,37)30-15-9-11-26-27(30)12-8-14-29(26)32(2)3)28-13-7-6-10-24(28)19-16-23-17-20-25(21-18-23)31(34)35/h6-15,17-18,20-21H,4-5,16,19,22H2,1-3H3,(H,34,35)
InChIKeyDTLDEKBIQRUAKV-UHFFFAOYSA-N
XLogP6.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 11519374) is 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid is CCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is DTLDEKBIQRUAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-4-5-22-33(38(36,37)30-15-9-11-26-27(30)12-8-14-29(26)32(2)3)28-13-7-6-10-24(28)19-16-23-17-20-25(21-18-23)31(34)35/h6-15,17-18,20-21H,4-5,16,19,22H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 530.69 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[butyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 11519374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).