2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C25H30N2O4S — CID 11576103

IUPAC2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCC(/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1
InChIInChI=1S/C25H30N2O4S/c1-18(27-16-6-7-17-27)12-13-20-9-3-5-11-23(20)32(30,31)26-22-15-14-19-8-2-4-10-21(19)24(22)25(28)29/h3,5,9,11-15,18,26H,2,4,6-8,10,16-17H2,1H3,(H,28,29)/b13-12-
InChIKeyYGCWKCNJSBGPQP-SEYXRHQNSA-N
MW454.59 g/mol
LogP4.56
Rot. Bonds7

About 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11576103) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11576103
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCC(/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1
InChIInChI=1S/C25H30N2O4S/c1-18(27-16-6-7-17-27)12-13-20-9-3-5-11-23(20)32(30,31)26-22-15-14-19-8-2-4-10-21(19)24(22)25(28)29/h3,5,9,11-15,18,26H,2,4,6-8,10,16-17H2,1H3,(H,28,29)/b13-12-
InChIKeyYGCWKCNJSBGPQP-SEYXRHQNSA-N
XLogP4.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102685
2-(((2-((1Z)-3-(Dimethylamino)prop-1-enyl)-4-fluorophenyl)sulfonyl)amino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102686
3-Ethyl-6-(((4-fluorophenyl)sulfonyl)amino)-2-methylbenzoic acid
CID 23647763
2-[(4-Fluorobenzene)sulfonamido]naphthalene-1-carboxylic acid
CID 10427648
Anthranilic Acid Sulfonamide, 23c
CID 11496773
Anthranilic Acid Sulfonamide, 28a
CID 11503191
Anthranilic Acid Sulfonamide, 10p
CID 11503764
Anthranilic Acid Sulfonamide, 10r
CID 11510858
Anthranilic Acid Sulfonamide, 28c
CID 11510884
Anthranilic Acid Sulfonamide, 28d
CID 11511194
Anthranilic Acid Sulfonamide, 10u
CID 11511667
Anthranilic Acid Sulfonamide, 10s
CID 11518198

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11576103) is 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CC(/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1.
What is the InChIKey of 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is YGCWKCNJSBGPQP-SEYXRHQNSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-18(27-16-6-7-17-27)12-13-20-9-3-5-11-23(20)32(30,31)26-22-15-14-19-8-2-4-10-21(19)24(22)25(28)29/h3,5,9,11-15,18,26H,2,4,6-8,10,16-17H2,1H3,(H,28,29)/b13-12-.
What are the key properties of 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 454.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-3-pyrrolidin-1-ylbut-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11576103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).