N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide

C21H23N3O4S — CID 89236641

IUPACN-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(S(=O)(=O)Cc2ccc(NC(=O)Cc3ccccc3)cc2)C1
InChIInChI=1S/C21H23N3O4S/c1-2-20(25)23-19-13-24(14-19)29(27,28)15-17-8-10-18(11-9-17)22-21(26)12-16-6-4-3-5-7-16/h2-11,19H,1,12-15H2,(H,22,26)(H,23,25)
InChIKeyOFCBMBIUWNDUCE-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.68
Rot. Bonds8

About N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide

N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide (PubChem CID 89236641) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide
PubChem CID89236641
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(S(=O)(=O)Cc2ccc(NC(=O)Cc3ccccc3)cc2)C1
InChIInChI=1S/C21H23N3O4S/c1-2-20(25)23-19-13-24(14-19)29(27,28)15-17-8-10-18(11-9-17)22-21(26)12-16-6-4-3-5-7-16/h2-11,19H,1,12-15H2,(H,22,26)(H,23,25)
InChIKeyOFCBMBIUWNDUCE-UHFFFAOYSA-N
XLogP1.68
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.68
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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Related Compounds

N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89237338
N-[6-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide
CID 89236037
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
CID 55690493
N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide
CID 89236617
N-[3-methoxy-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 89237597
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 67192617
N-[(4-benzylsulfonylmorpholin-3-yl)methyl]prop-2-enamide
CID 172889650
N-(4-ethylphenyl)-2-phenylacetamide
CID 2684383
ethane;2-phenyl-N-[4-[[4-[(2-phenylacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 123587423
2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 9443469
N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421162

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide (CID 89236641) is N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(S(=O)(=O)Cc2ccc(NC(=O)Cc3ccccc3)cc2)C1.
What is the InChIKey of N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide?
The InChIKey is OFCBMBIUWNDUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-20(25)23-19-13-24(14-19)29(27,28)15-17-8-10-18(11-9-17)22-21(26)12-16-6-4-3-5-7-16/h2-11,19H,1,12-15H2,(H,22,26)(H,23,25).
What are the key properties of N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide?
N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89236641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).