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

C26H36N4O3S — CID 93018776

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide
SMILESCCN1CCN(c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)N[C@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C26H36N4O3S/c1-4-29-14-16-30(17-15-29)24-13-12-21(27-26(31)19(2)3)18-25(24)34(32,33)28-23-11-7-9-20-8-5-6-10-22(20)23/h5-6,8,10,12-13,18-19,23,28H,4,7,9,11,14-17H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyXDEKVTQTPNZHKC-QHCPKHFHSA-N
MW484.67 g/mol
LogP3.78
Rot. Bonds7

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

N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide (PubChem CID 93018776) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide
PubChem CID93018776
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide
SMILESCCN1CCN(c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)N[C@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C26H36N4O3S/c1-4-29-14-16-30(17-15-29)24-13-12-21(27-26(31)19(2)3)18-25(24)34(32,33)28-23-11-7-9-20-8-5-6-10-22(20)23/h5-6,8,10,12-13,18-19,23,28H,4,7,9,11,14-17H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyXDEKVTQTPNZHKC-QHCPKHFHSA-N
XLogP3.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.78
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-[[(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]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-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide (CID 93018776) is N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide is CCN1CCN(c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)N[C@H]2CCCc3ccccc32)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide?
The InChIKey is XDEKVTQTPNZHKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-4-29-14-16-30(17-15-29)24-13-12-21(27-26(31)19(2)3)18-25(24)34(32,33)28-23-11-7-9-20-8-5-6-10-22(20)23/h5-6,8,10,12-13,18-19,23,28H,4,7,9,11,14-17H2,1-3H3,(H,27,31)/t23-/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]-2-methylpropanamide?
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]-2-methylpropanamide has a molecular weight of 484.67 g/mol, XLogP of 3.78, 7 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]-2-methylpropanamide is sourced from PubChem (CID 93018776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).