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

C21H24ClN3O4S — CID 41294270

IUPAC(2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-15(29-18-7-5-6-16(22)14-18)21(26)24-17-9-11-19(12-10-17)30(27,28)25-20-8-3-2-4-13-23-20/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,23,25)(H,24,26)/t15-/m0/s1
InChIKeyGKBYGBJTAPUSJE-HNNXBMFYSA-N
MW449.96 g/mol
LogP4.00
Rot. Bonds6

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

(2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (PubChem CID 41294270) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
PubChem CID41294270
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name(2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-15(29-18-7-5-6-16(22)14-18)21(26)24-17-9-11-19(12-10-17)30(27,28)25-20-8-3-2-4-13-23-20/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,23,25)(H,24,26)/t15-/m0/s1
InChIKeyGKBYGBJTAPUSJE-HNNXBMFYSA-N
XLogP4.00
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide with MolForge

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Related Compounds

2-(3-chlorophenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]propanamide
CID 42905606
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CID 5057660
(2S)-2-(3-chlorophenoxy)-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]propanamide
CID 94016242
(2S)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-(3-methoxyphenoxy)propanamide
CID 94012774
(2S)-2-(3-chlorophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1008579
2-(3-chlorophenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]propanamide
CID 43910204
2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 46511362
2-(3-chlorophenoxy)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 43916851
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-(4-fluorophenoxy)propanamide
CID 21366794
(2S)-2-(3-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 897721
2-(3-chlorophenoxy)-N-[4-(hydroxymethyl)phenyl]propanamide
CID 64794507
(2S)-2-(3-chlorophenoxy)-N-(4-ethylphenyl)propanamide
CID 966199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (CID 41294270) is (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The InChIKey is GKBYGBJTAPUSJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15(29-18-7-5-6-16(22)14-18)21(26)24-17-9-11-19(12-10-17)30(27,28)25-20-8-3-2-4-13-23-20/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,23,25)(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide has a molecular weight of 449.96 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 41294270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).