(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

C23H28N4O4S — CID 26539334

IUPAC(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESCC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H28N4O4S/c1-17(28)25-21(18-8-4-2-5-9-18)16-23(29)26-19-11-13-20(14-12-19)32(30,31)27-22-10-6-3-7-15-24-22/h2,4-5,8-9,11-14,21H,3,6-7,10,15-16H2,1H3,(H,24,27)(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyCJBXSXRDIANVCY-OAQYLSRUSA-N
MW456.57 g/mol
LogP3.14
Rot. Bonds7

About (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (PubChem CID 26539334) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
PubChem CID26539334
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESCC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H28N4O4S/c1-17(28)25-21(18-8-4-2-5-9-18)16-23(29)26-19-11-13-20(14-12-19)32(30,31)27-22-10-6-3-7-15-24-22/h2,4-5,8-9,11-14,21H,3,6-7,10,15-16H2,1H3,(H,24,27)(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyCJBXSXRDIANVCY-OAQYLSRUSA-N
XLogP3.14
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-acetamido-3-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752777
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
(3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide
CID 40862928
(3R)-3-acetamido-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2094762
N-[3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55333329
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712
2-naphthalen-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 26267039
2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 46511362
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
2-(2-methylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 2711258

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (CID 26539334) is (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccccc1.
What is the InChIKey of (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The InChIKey is CJBXSXRDIANVCY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-17(28)25-21(18-8-4-2-5-9-18)16-23(29)26-19-11-13-20(14-12-19)32(30,31)27-22-10-6-3-7-15-24-22/h2,4-5,8-9,11-14,21H,3,6-7,10,15-16H2,1H3,(H,24,27)(H,25,28)(H,26,29)/t21-/m1/s1.
What are the key properties of (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide has a molecular weight of 456.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 26539334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).