N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

C22H24N4O3S — CID 55963245

IUPACN-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C22H24N4O3S/c1-30(28,29)24-20-8-3-18(4-9-20)7-12-22(27)26-14-2-13-25(15-16-26)21-10-5-19(17-23)6-11-21/h3-12,24H,2,13-16H2,1H3/b12-7+
InChIKeyJEVXMUGCTYODQO-KPKJPENVSA-N
MW424.53 g/mol
LogP2.68
Rot. Bonds5

About N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (PubChem CID 55963245) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
PubChem CID55963245
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C22H24N4O3S/c1-30(28,29)24-20-8-3-18(4-9-20)7-12-22(27)26-14-2-13-25(15-16-26)21-10-5-19(17-23)6-11-21/h3-12,24H,2,13-16H2,1H3/b12-7+
InChIKeyJEVXMUGCTYODQO-KPKJPENVSA-N
XLogP2.68
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
CID 6083293
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715944
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
4-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55962220
N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 37090399
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 17418117
4-cyano-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3856559

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (CID 55963245) is N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is JEVXMUGCTYODQO-KPKJPENVSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-30(28,29)24-20-8-3-18(4-9-20)7-12-22(27)26-14-2-13-25(15-16-26)21-10-5-19(17-23)6-11-21/h3-12,24H,2,13-16H2,1H3/b12-7+.
What are the key properties of N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 424.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 55963245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).