N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide

C27H33N3O4S — CID 24640818

IUPACN-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide
SMILESCCOc1ccccc1N1CCN(C(=O)C(NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)CC1
InChIInChI=1S/C27H33N3O4S/c1-4-34-25-12-8-7-11-24(25)29-15-17-30(18-16-29)27(31)26(20(2)3)28-35(32,33)23-14-13-21-9-5-6-10-22(21)19-23/h5-14,19-20,26,28H,4,15-18H2,1-3H3
InChIKeyLOSBATLSDCDQRC-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.89
Rot. Bonds8

About N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide

N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide (PubChem CID 24640818) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide
PubChem CID24640818
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide
SMILESCCOc1ccccc1N1CCN(C(=O)C(NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)CC1
InChIInChI=1S/C27H33N3O4S/c1-4-34-25-12-8-7-11-24(25)29-15-17-30(18-16-29)27(31)26(20(2)3)28-35(32,33)23-14-13-21-9-5-6-10-22(21)19-23/h5-14,19-20,26,28H,4,15-18H2,1-3H3
InChIKeyLOSBATLSDCDQRC-UHFFFAOYSA-N
XLogP3.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 95133049
N-[(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-fluorobenzenesulfonamide
CID 24538543
N-[(2R)-3-methyl-1-oxo-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-2-yl]naphthalene-2-sulfonamide
CID 41273552
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
N-[3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]naphthalene-2-sulfonamide
CID 24643512
N-ethyl-2-methyl-4-[3-methyl-2-(naphthalen-2-ylsulfonylamino)butanoyl]piperazine-1-carboxamide
CID 42708187
[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 3313073
N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613117
4-ethoxy-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 43889098
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxy-3-methylbenzenesulfonamide
CID 30144179
N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 42945663
(2S)-N-(1-ethylpiperidin-4-yl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 36815103

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide (CID 24640818) is N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide is CCOc1ccccc1N1CCN(C(=O)C(NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)CC1.
What is the InChIKey of N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide?
The InChIKey is LOSBATLSDCDQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-4-34-25-12-8-7-11-24(25)29-15-17-30(18-16-29)27(31)26(20(2)3)28-35(32,33)23-14-13-21-9-5-6-10-22(21)19-23/h5-14,19-20,26,28H,4,15-18H2,1-3H3.
What are the key properties of N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide?
N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide has a molecular weight of 495.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 24640818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).