N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide

C28H40N4O3S — CID 93018784

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1
InChIInChI=1S/C28H40N4O3S/c1-3-5-6-14-28(33)29-23-15-16-26(32-19-17-31(4-2)18-20-32)27(21-23)36(34,35)30-25-13-9-11-22-10-7-8-12-24(22)25/h7-8,10,12,15-16,21,25,30H,3-6,9,11,13-14,17-20H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyCPOXAFMVHNAMIV-VWLOTQADSA-N
MW512.72 g/mol
LogP4.70
Rot. Bonds10

About N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide

N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide (PubChem CID 93018784) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide
PubChem CID93018784
Molecular FormulaC28H40N4O3S
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1
InChIInChI=1S/C28H40N4O3S/c1-3-5-6-14-28(33)29-23-15-16-26(32-19-17-31(4-2)18-20-32)27(21-23)36(34,35)30-25-13-9-11-22-10-7-8-12-24(22)25/h7-8,10,12,15-16,21,25,30H,3-6,9,11,13-14,17-20H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyCPOXAFMVHNAMIV-VWLOTQADSA-N
XLogP4.70
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide
CID 93018776
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 98197865
4-chloro-N-[4-pyrrolidin-1-yl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]butanamide
CID 93018681
3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide
CID 98259292
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide
CID 98259313
2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide
CID 46110245
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-phenoxyacetamide
CID 98197727
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-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide (CID 93018784) is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(N2CCN(CC)CC2)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide?
The InChIKey is CPOXAFMVHNAMIV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-3-5-6-14-28(33)29-23-15-16-26(32-19-17-31(4-2)18-20-32)27(21-23)36(34,35)30-25-13-9-11-22-10-7-8-12-24(22)25/h7-8,10,12,15-16,21,25,30H,3-6,9,11,13-14,17-20H2,1-2H3,(H,29,33)/t25-/m0/s1.
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide?
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide has a molecular weight of 512.72 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]hexanamide is sourced from PubChem (CID 93018784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).