N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C23H25N3O4S — CID 56954302

IUPACN-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H25N3O4S/c1-2-22(27)24-18-8-10-19(11-9-18)31(29,30)26-14-12-25(13-15-26)23(28)21-16-20(21)17-6-4-3-5-7-17/h2-11,20-21H,1,12-16H2,(H,24,27)/t20-,21+/m1/s1
InChIKeyVKBTYOLWPAQPQN-RTWAWAEBSA-N
MW439.54 g/mol
LogP2.45
Rot. Bonds6

About N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 56954302) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID56954302
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H25N3O4S/c1-2-22(27)24-18-8-10-19(11-9-18)31(29,30)26-14-12-25(13-15-26)23(28)21-16-20(21)17-6-4-3-5-7-17/h2-11,20-21H,1,12-16H2,(H,24,27)/t20-,21+/m1/s1
InChIKeyVKBTYOLWPAQPQN-RTWAWAEBSA-N
XLogP2.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 2811587
N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 51039927
N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
3-amino-N-(4-{[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl}phenyl)propanamide
CID 11656797
2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
CID 137642180
3-[(dimethylamino)sulfonyl]-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}benzamide
CID 992258
2-methyl-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 1010558
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-benzyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2315073
2-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-1H-quinoline-4-carboxamide
CID 3929877
3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 6457724
4-methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]-N-phenylbenzamide
CID 6461347

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 56954302) is N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is VKBTYOLWPAQPQN-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-22(27)24-18-8-10-19(11-9-18)31(29,30)26-14-12-25(13-15-26)23(28)21-16-20(21)17-6-4-3-5-7-17/h2-11,20-21H,1,12-16H2,(H,24,27)/t20-,21+/m1/s1.
What are the key properties of N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 439.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 56954302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).