4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid

C36H38BrN5O6S2 — CID 127029252

IUPAC4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCOc3ccc(CCn4cc(NC(=O)CSc5ccc(Br)cc5)c(C(=O)O)n4)cc3)cccc12
InChIInChI=1S/C36H38BrN5O6S2/c1-41(2)32-9-5-8-30-29(32)7-6-10-33(30)50(46,47)38-20-3-4-22-48-27-15-11-25(12-16-27)19-21-42-23-31(35(40-42)36(44)45)39-34(43)24-49-28-17-13-26(37)14-18-28/h5-18,23,38H,3-4,19-22,24H2,1-2H3,(H,39,43)(H,44,45)
InChIKeyUBNHKTLARCTXCP-UHFFFAOYSA-N
MW780.77 g/mol
LogP6.67
Rot. Bonds17

About 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid

4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid (PubChem CID 127029252) has the molecular formula C36H38BrN5O6S2 and a molecular weight of 780.77 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid
PubChem CID127029252
Molecular FormulaC36H38BrN5O6S2
Molecular Weight780.77 g/mol
Exact Mass779.14
IUPAC Name4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCOc3ccc(CCn4cc(NC(=O)CSc5ccc(Br)cc5)c(C(=O)O)n4)cc3)cccc12
InChIInChI=1S/C36H38BrN5O6S2/c1-41(2)32-9-5-8-30-29(32)7-6-10-33(30)50(46,47)38-20-3-4-22-48-27-15-11-25(12-16-27)19-21-42-23-31(35(40-42)36(44)45)39-34(43)24-49-28-17-13-26(37)14-18-28/h5-18,23,38H,3-4,19-22,24H2,1-2H3,(H,39,43)(H,44,45)
InChIKeyUBNHKTLARCTXCP-UHFFFAOYSA-N
XLogP6.67
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.77
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid (CID 127029252) is 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid is CN(C)c1cccc2c(S(=O)(=O)NCCCCOc3ccc(CCn4cc(NC(=O)CSc5ccc(Br)cc5)c(C(=O)O)n4)cc3)cccc12.
What is the InChIKey of 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is UBNHKTLARCTXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38BrN5O6S2/c1-41(2)32-9-5-8-30-29(32)7-6-10-33(30)50(46,47)38-20-3-4-22-48-27-15-11-25(12-16-27)19-21-42-23-31(35(40-42)36(44)45)39-34(43)24-49-28-17-13-26(37)14-18-28/h5-18,23,38H,3-4,19-22,24H2,1-2H3,(H,39,43)(H,44,45).
What are the key properties of 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid?
4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 780.77 g/mol, XLogP of 6.67, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-[2-[4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butoxy]phenyl]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 127029252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).