N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide

C31H38N4O4S — CID 98197865

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCCN1CCN(c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C31H38N4O4S/c1-3-34-17-19-35(20-18-34)29-16-13-25(32-31(36)21-23-11-14-26(39-2)15-12-23)22-30(29)40(37,38)33-28-10-6-8-24-7-4-5-9-27(24)28/h4-5,7,9,11-16,22,28,33H,3,6,8,10,17-21H2,1-2H3,(H,32,36)/t28-/m1/s1
InChIKeyBBGPEVDJEDQMMA-MUUNZHRXSA-N
MW562.74 g/mol
LogP4.37
Rot. Bonds9

About N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide

N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 98197865) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
PubChem CID98197865
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCCN1CCN(c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C31H38N4O4S/c1-3-34-17-19-35(20-18-34)29-16-13-25(32-31(36)21-23-11-14-26(39-2)15-12-23)22-30(29)40(37,38)33-28-10-6-8-24-7-4-5-9-27(24)28/h4-5,7,9,11-16,22,28,33H,3,6,8,10,17-21H2,1-2H3,(H,32,36)/t28-/m1/s1
InChIKeyBBGPEVDJEDQMMA-MUUNZHRXSA-N
XLogP4.37
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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]-2-methylpropanamide
CID 93018776
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
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
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
ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate
CID 46110443
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
ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 98410185

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide (CID 98197865) is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide is CCN1CCN(c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is BBGPEVDJEDQMMA-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-3-34-17-19-35(20-18-34)29-16-13-25(32-31(36)21-23-11-14-26(39-2)15-12-23)22-30(29)40(37,38)33-28-10-6-8-24-7-4-5-9-27(24)28/h4-5,7,9,11-16,22,28,33H,3,6,8,10,17-21H2,1-2H3,(H,32,36)/t28-/m1/s1.
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide?
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 562.74 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98197865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).