3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide

C26H37ClN4O5S — CID 42699689

IUPAC3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide
SMILESCCN(CC)CCCC(C)NC(=O)CCN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C26H37ClN4O5S/c1-4-29(5-2)17-9-10-21(3)28-26(32)16-19-30(18-15-22-11-7-6-8-12-22)37(35,36)23-13-14-24(27)25(20-23)31(33)34/h6-8,11-14,20-21H,4-5,9-10,15-19H2,1-3H3,(H,28,32)
InChIKeyIRJRDDRHNCLTBA-UHFFFAOYSA-N
MW553.13 g/mol
LogP4.50
Rot. Bonds16

About 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide

3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide (PubChem CID 42699689) has the molecular formula C26H37ClN4O5S and a molecular weight of 553.13 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide
PubChem CID42699689
Molecular FormulaC26H37ClN4O5S
Molecular Weight553.13 g/mol
Exact Mass552.22
IUPAC Name3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide
SMILESCCN(CC)CCCC(C)NC(=O)CCN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C26H37ClN4O5S/c1-4-29(5-2)17-9-10-21(3)28-26(32)16-19-30(18-15-22-11-7-6-8-12-22)37(35,36)23-13-14-24(27)25(20-23)31(33)34/h6-8,11-14,20-21H,4-5,9-10,15-19H2,1-3H3,(H,28,32)
InChIKeyIRJRDDRHNCLTBA-UHFFFAOYSA-N
XLogP4.50
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.13
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[butyl-(4-chlorophenyl)sulfonylamino]-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 42700254
3-[4-(diethylsulfamoyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 29206514
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide
CID 55436116
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]acetamide
CID 92517973
N-butan-2-yl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140692
2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid
CID 100820173
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095
N-[5-(diethylamino)pentan-2-yl]butanamide
CID 60707663
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 4619120

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide?
The IUPAC name of 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide (CID 42699689) is 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide.
What is the SMILES notation for 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide?
The canonical SMILES for 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide is CCN(CC)CCCC(C)NC(=O)CCN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide?
The InChIKey is IRJRDDRHNCLTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O5S/c1-4-29(5-2)17-9-10-21(3)28-26(32)16-19-30(18-15-22-11-7-6-8-12-22)37(35,36)23-13-14-24(27)25(20-23)31(33)34/h6-8,11-14,20-21H,4-5,9-10,15-19H2,1-3H3,(H,28,32).
What are the key properties of 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide?
3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide has a molecular weight of 553.13 g/mol, XLogP of 4.50, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-nitrophenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(diethylamino)pentan-2-yl]propanamide is sourced from PubChem (CID 42699689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).