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

C27H38N4O3S — CID 93018768

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide
SMILESCCN1CCN(c2ccc(NC(=O)C(C)(C)C)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C27H38N4O3S/c1-5-30-15-17-31(18-16-30)24-14-13-21(28-26(32)27(2,3)4)19-25(24)35(33,34)29-23-12-8-10-20-9-6-7-11-22(20)23/h6-7,9,11,13-14,19,23,29H,5,8,10,12,15-18H2,1-4H3,(H,28,32)/t23-/m1/s1
InChIKeyNDGPVDPZUZRJNO-HSZRJFAPSA-N
MW498.69 g/mol
LogP4.17
Rot. Bonds6

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

N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 93018768) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide
PubChem CID93018768
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide
SMILESCCN1CCN(c2ccc(NC(=O)C(C)(C)C)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C27H38N4O3S/c1-5-30-15-17-31(18-16-30)24-14-13-21(28-26(32)27(2,3)4)19-25(24)35(33,34)29-23-12-8-10-20-9-6-7-11-22(20)23/h6-7,9,11,13-14,19,23,29H,5,8,10,12,15-18H2,1-4H3,(H,28,32)/t23-/m1/s1
InChIKeyNDGPVDPZUZRJNO-HSZRJFAPSA-N
XLogP4.17
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.17
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-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]cyclopropanecarboxamide
CID 93018780
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
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-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 98197865
2-phenyl-N-[4-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]butanamide
CID 46110245
4-chloro-N-[4-pyrrolidin-1-yl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]butanamide
CID 93018681
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
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-3-phenylpropanamide
CID 98259313
ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 98410178
ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate
CID 46110600

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]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide (CID 93018768) is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide is CCN1CCN(c2ccc(NC(=O)C(C)(C)C)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]-2,2-dimethylpropanamide?
The InChIKey is NDGPVDPZUZRJNO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-5-30-15-17-31(18-16-30)24-14-13-21(28-26(32)27(2,3)4)19-25(24)35(33,34)29-23-12-8-10-20-9-6-7-11-22(20)23/h6-7,9,11,13-14,19,23,29H,5,8,10,12,15-18H2,1-4H3,(H,28,32)/t23-/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]-2,2-dimethylpropanamide?
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 498.69 g/mol, XLogP of 4.17, 6 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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 93018768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).