(E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide

C30H35N3O5S2 — CID 15049718

IUPAC(E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C30H35N3O5S2/c1-32(30(34)20-13-24-11-16-28(17-12-24)39(2,35)36)27-14-18-29(19-15-27)40(37,38)31-26-10-6-7-21-33(23-26)22-25-8-4-3-5-9-25/h3-5,8-9,11-20,26,31H,6-7,10,21-23H2,1-2H3/b20-13+
InChIKeyJTQLNYJZPDKDQD-DEDYPNTBSA-N
MW581.76 g/mol
LogP4.10
Rot. Bonds9

About (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 15049718) has the molecular formula C30H35N3O5S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID15049718
Molecular FormulaC30H35N3O5S2
Molecular Weight581.76 g/mol
Exact Mass581.20
IUPAC Name(E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C30H35N3O5S2/c1-32(30(34)20-13-24-11-16-28(17-12-24)39(2,35)36)27-14-18-29(19-15-27)40(37,38)31-26-10-6-7-21-33(23-26)22-25-8-4-3-5-9-25/h3-5,8-9,11-20,26,31H,6-7,10,21-23H2,1-2H3/b20-13+
InChIKeyJTQLNYJZPDKDQD-DEDYPNTBSA-N
XLogP4.10
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ER 3826
CID 6439385
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 9805603
(E)-N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049712
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 15049713
(E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049714
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide
CID 15049715
(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049716
(E)-N-methyl-N-[4-[[1-(2-methylpropyl)piperidin-4-yl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049717
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-phenylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide
CID 15049726
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 646423
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide
CID 1292276
2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2527130

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 15049718) is (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is JTQLNYJZPDKDQD-DEDYPNTBSA-N. The full InChI is InChI=1S/C30H35N3O5S2/c1-32(30(34)20-13-24-11-16-28(17-12-24)39(2,35)36)27-14-18-29(19-15-27)40(37,38)31-26-10-6-7-21-33(23-26)22-25-8-4-3-5-9-25/h3-5,8-9,11-20,26,31H,6-7,10,21-23H2,1-2H3/b20-13+.
What are the key properties of (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 581.76 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1-benzylazepan-3-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 15049718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).