(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid

C16H20N2O5S — CID 2265448

IUPAC(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H20N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-10H,1-4,11-12H2,(H,17,19)(H,20,21)/b10-9-
InChIKeyNRXISUURFNFNDA-KTKRTIGZSA-N
MW352.41 g/mol
LogP1.83
Rot. Bonds5

About (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 2265448) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
PubChem CID2265448
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H20N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-10H,1-4,11-12H2,(H,17,19)(H,20,21)/b10-9-
InChIKeyNRXISUURFNFNDA-KTKRTIGZSA-N
XLogP1.83
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(4-morpholin-4-ylsulfonylanilino)-4-oxobut-2-enoic acid
CID 2144801
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-3-phenylsulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 9073784
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 30269722
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
(E)-3-(2,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 17070631

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid (CID 2265448) is (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is NRXISUURFNFNDA-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H20N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-10H,1-4,11-12H2,(H,17,19)(H,20,21)/b10-9-.
What are the key properties of (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 352.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2265448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).