N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide

C35H37FN4O3S — CID 98259313

IUPACN-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c1
InChIInChI=1S/C35H37FN4O3S/c36-30-14-6-7-16-32(30)39-21-23-40(24-22-39)33-19-18-28(37-35(41)20-17-26-9-2-1-3-10-26)25-34(33)44(42,43)38-31-15-8-12-27-11-4-5-13-29(27)31/h1-7,9-11,13-14,16,18-19,25,31,38H,8,12,15,17,20-24H2,(H,37,41)/t31-/m1/s1
InChIKeyJIOVCURTLSCBBU-WJOKGBTCSA-N
MW612.77 g/mol
LogP6.08
Rot. Bonds9

About N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide

N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide (PubChem CID 98259313) has the molecular formula C35H37FN4O3S and a molecular weight of 612.77 g/mol. Its IUPAC name is N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide
PubChem CID98259313
Molecular FormulaC35H37FN4O3S
Molecular Weight612.77 g/mol
Exact Mass612.26
IUPAC NameN-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c1
InChIInChI=1S/C35H37FN4O3S/c36-30-14-6-7-16-32(30)39-21-23-40(24-22-39)33-19-18-28(37-35(41)20-17-26-9-2-1-3-10-26)25-34(33)44(42,43)38-31-15-8-12-27-11-4-5-13-29(27)31/h1-7,9-11,13-14,16,18-19,25,31,38H,8,12,15,17,20-24H2,(H,37,41)/t31-/m1/s1
InChIKeyJIOVCURTLSCBBU-WJOKGBTCSA-N
XLogP6.08
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 56.08
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-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-phenoxyacetamide
CID 98197727
4-chloro-N-[4-pyrrolidin-1-yl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]butanamide
CID 93018681
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide
CID 93018784
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]cyclopropanecarboxamide
CID 93018780
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 93018768
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 98197865
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide
CID 93018776
2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide
CID 46110245
3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide
CID 98259292
3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide
CID 98423821
ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 98410185
ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 98410178

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide (CID 98259313) is N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c1.
What is the InChIKey of N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide?
The InChIKey is JIOVCURTLSCBBU-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H37FN4O3S/c36-30-14-6-7-16-32(30)39-21-23-40(24-22-39)33-19-18-28(37-35(41)20-17-26-9-2-1-3-10-26)25-34(33)44(42,43)38-31-15-8-12-27-11-4-5-13-29(27)31/h1-7,9-11,13-14,16,18-19,25,31,38H,8,12,15,17,20-24H2,(H,37,41)/t31-/m1/s1.
What are the key properties of N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide?
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide has a molecular weight of 612.77 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 98259313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).