N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide

C32H32N4O6S — CID 4951331

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H32N4O6S/c1-24(42-29-16-14-28(15-17-29)36(38)39)32(37)33-27-12-18-30(19-13-27)43(40,41)35-22-20-34(21-23-35)31(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-19,24,31H,20-23H2,1H3,(H,33,37)
InChIKeyYYJDEBLTLGXXJU-UHFFFAOYSA-N
MW600.70 g/mol
LogP5.10
Rot. Bonds10

About N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide (PubChem CID 4951331) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide
PubChem CID4951331
Molecular FormulaC32H32N4O6S
Molecular Weight600.70 g/mol
Exact Mass600.20
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H32N4O6S/c1-24(42-29-16-14-28(15-17-29)36(38)39)32(37)33-27-12-18-30(19-13-27)43(40,41)35-22-20-34(21-23-35)31(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-19,24,31H,20-23H2,1H3,(H,33,37)
InChIKeyYYJDEBLTLGXXJU-UHFFFAOYSA-N
XLogP5.10
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-chlorophenoxy)propanamide
CID 4932144
(2S)-2-(3-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7865173
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4946409
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951255
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide
CID 4950124
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 5260685
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
2-(4-nitrophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 4951220
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176017

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide (CID 4951331) is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide?
The InChIKey is YYJDEBLTLGXXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-24(42-29-16-14-28(15-17-29)36(38)39)32(37)33-27-12-18-30(19-13-27)43(40,41)35-22-20-34(21-23-35)31(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-19,24,31H,20-23H2,1H3,(H,33,37).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide?
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide has a molecular weight of 600.70 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 4951331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).