N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C24H27N3O4S — CID 71461964

IUPACN-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-2-23(28)25-19-12-14-27(15-13-19)32(30,31)20-10-8-18(9-11-20)24(29)26-22-16-21(22)17-6-4-3-5-7-17/h2-11,19,21-22H,1,12-16H2,(H,25,28)(H,26,29)/t21-,22+/m0/s1
InChIKeyFLSIZIVWLOTZPA-FCHUYYIVSA-N
MW453.56 g/mol
LogP2.43
Rot. Bonds7

About N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71461964) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71461964
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-2-23(28)25-19-12-14-27(15-13-19)32(30,31)20-10-8-18(9-11-20)24(29)26-22-16-21(22)17-6-4-3-5-7-17/h2-11,19,21-22H,1,12-16H2,(H,25,28)(H,26,29)/t21-,22+/m0/s1
InChIKeyFLSIZIVWLOTZPA-FCHUYYIVSA-N
XLogP2.43
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71461964) is N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)cc2)CC1.
What is the InChIKey of N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is FLSIZIVWLOTZPA-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-23(28)25-19-12-14-27(15-13-19)32(30,31)20-10-8-18(9-11-20)24(29)26-22-16-21(22)17-6-4-3-5-7-17/h2-11,19,21-22H,1,12-16H2,(H,25,28)(H,26,29)/t21-,22+/m0/s1.
What are the key properties of N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 453.56 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71461964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).