N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide

C23H32N4O3S — CID 40792110

IUPACN-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
SMILESC[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-18(19-7-13-22(14-8-19)31(24,29)30)26(2)17-23(28)25-20-9-11-21(12-10-20)27-15-5-3-4-6-16-27/h7-14,18H,3-6,15-17H2,1-2H3,(H,25,28)(H2,24,29,30)/t18-/m0/s1
InChIKeySUHSUKXRTDBRNU-SFHVURJKSA-N
MW444.60 g/mol
LogP3.35
Rot. Bonds7

About N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide

N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide (PubChem CID 40792110) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
PubChem CID40792110
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
SMILESC[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H32N4O3S/c1-18(19-7-13-22(14-8-19)31(24,29)30)26(2)17-23(28)25-20-9-11-21(12-10-20)27-15-5-3-4-6-16-27/h7-14,18H,3-6,15-17H2,1-2H3,(H,25,28)(H2,24,29,30)/t18-/m0/s1
InChIKeySUHSUKXRTDBRNU-SFHVURJKSA-N
XLogP3.35
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 40792112
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 78807265
2-[1-(2-methoxyphenyl)ethyl-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46405645
3-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 55362471
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
N-(3-iodophenyl)-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 46809997
2-[butan-2-yl(methylsulfonyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 113148782
2-(diethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 51178920
2-[acetyl(2-methylpropyl)amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 113158964
2-(azepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 732235
N-(4-piperidin-1-ylphenyl)-2-(propan-2-ylsulfamoylamino)acetamide
CID 110606260
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide (CID 40792110) is N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide is C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide?
The InChIKey is SUHSUKXRTDBRNU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-18(19-7-13-22(14-8-19)31(24,29)30)26(2)17-23(28)25-20-9-11-21(12-10-20)27-15-5-3-4-6-16-27/h7-14,18H,3-6,15-17H2,1-2H3,(H,25,28)(H2,24,29,30)/t18-/m0/s1.
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide?
N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide has a molecular weight of 444.60 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide is sourced from PubChem (CID 40792110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).