N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide

C26H33N3O3S — CID 22573219

IUPACN-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(C2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H33N3O3S/c1-33(31,32)27-19-21-12-14-22(15-13-21)24-11-5-6-18-29(26(24)30)25(20-28-16-7-8-17-28)23-9-3-2-4-10-23/h2-6,9-10,12-15,24-25,27H,7-8,11,16-20H2,1H3
InChIKeyHGBXNMPCQHRFLE-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.44
Rot. Bonds8

About N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide

N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide (PubChem CID 22573219) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide
PubChem CID22573219
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(C2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H33N3O3S/c1-33(31,32)27-19-21-12-14-22(15-13-21)24-11-5-6-18-29(26(24)30)25(20-28-16-7-8-17-28)23-9-3-2-4-10-23/h2-6,9-10,12-15,24-25,27H,7-8,11,16-20H2,1H3
InChIKeyHGBXNMPCQHRFLE-UHFFFAOYSA-N
XLogP3.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 9547915
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 23646520
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 24a
CID 44237057
N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-2-[4-(methanesulfonylamino-methyl)-phenyl]-N-methyl-acetamide
CID 11201660
1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-(4-trifluoromethyl-phenyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573217
2-{4-[(Butane-1-sulfonylamino)-methyl]-phenyl}-N-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-acetamide
CID 23594225
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-methanesulfonamidophenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895823
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methanesulfonamidophenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895832
2-[4-(Ethanesulfonylamino-methyl)-phenyl]-N-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-acetamide
CID 23594227
3-[(1R,5S)-8-[2-[cyclohexylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155537442
2-[4-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 11270347
2-[4-(Acetylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 23594222

Frequently Asked Questions

What is the IUPAC name of N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide (CID 22573219) is N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(C2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is HGBXNMPCQHRFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-33(31,32)27-19-21-12-14-22(15-13-21)24-11-5-6-18-29(26(24)30)25(20-28-16-7-8-17-28)23-9-3-2-4-10-23/h2-6,9-10,12-15,24-25,27H,7-8,11,16-20H2,1H3.
What are the key properties of N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 467.64 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 22573219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).