(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide

C27H30ClN3O3S — CID 10075114

IUPAC(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide
SMILESCN(C)C(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C27H30ClN3O3S/c1-31(2)27(32)8-4-3-7-26(23-6-5-18-29-20-23)22-11-9-21(10-12-22)17-19-30-35(33,34)25-15-13-24(28)14-16-25/h5-7,9-16,18,20,30H,3-4,8,17,19H2,1-2H3/b26-7+
InChIKeyCHFCDPZHINDKME-IOXBOXJCSA-N
MW512.08 g/mol
LogP4.95
Rot. Bonds11

About (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide

(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide (PubChem CID 10075114) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide.

Molecular Properties

Compound Name(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide
PubChem CID10075114
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC Name(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide
SMILESCN(C)C(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C27H30ClN3O3S/c1-31(2)27(32)8-4-3-7-26(23-6-5-18-29-20-23)22-11-9-21(10-12-22)17-19-30-35(33,34)25-15-13-24(28)14-16-25/h5-7,9-16,18,20,30H,3-4,8,17,19H2,1-2H3/b26-7+
InChIKeyCHFCDPZHINDKME-IOXBOXJCSA-N
XLogP4.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide?
The IUPAC name of (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide (CID 10075114) is (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide.
What is the SMILES notation for (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide?
The canonical SMILES for (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide is CN(C)C(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1.
What is the InChIKey of (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide?
The InChIKey is CHFCDPZHINDKME-IOXBOXJCSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-31(2)27(32)8-4-3-7-26(23-6-5-18-29-20-23)22-11-9-21(10-12-22)17-19-30-35(33,34)25-15-13-24(28)14-16-25/h5-7,9-16,18,20,30H,3-4,8,17,19H2,1-2H3/b26-7+.
What are the key properties of (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide?
(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide has a molecular weight of 512.08 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-N,N-dimethyl-6-pyridin-3-ylhex-5-enamide is sourced from PubChem (CID 10075114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).