N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

C25H37N3O3S — CID 2975680

IUPACN-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C25H37N3O3S/c1-3-26-8-10-27(11-9-26)24(29)18-28(32(2,30)31)23-6-4-22(5-7-23)25-15-19-12-20(16-25)14-21(13-19)17-25/h4-7,19-21H,3,8-18H2,1-2H3
InChIKeySREPSZZSSXZXQL-UHFFFAOYSA-N
MW459.66 g/mol
LogP3.08
Rot. Bonds6

About N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 2975680) has the molecular formula C25H37N3O3S and a molecular weight of 459.66 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID2975680
Molecular FormulaC25H37N3O3S
Molecular Weight459.66 g/mol
Exact Mass459.26
IUPAC NameN-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C25H37N3O3S/c1-3-26-8-10-27(11-9-26)24(29)18-28(32(2,30)31)23-6-4-22(5-7-23)25-15-19-12-20(16-25)14-21(13-19)17-25/h4-7,19-21H,3,8-18H2,1-2H3
InChIKeySREPSZZSSXZXQL-UHFFFAOYSA-N
XLogP3.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)methanesulfonamide
CID 2207186
ethyl 4-[[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156731
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
CID 2976519
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100519717
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125072357
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100571759
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (CID 2975680) is N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is CCN1CCN(C(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is SREPSZZSSXZXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-3-26-8-10-27(11-9-26)24(29)18-28(32(2,30)31)23-6-4-22(5-7-23)25-15-19-12-20(16-25)14-21(13-19)17-25/h4-7,19-21H,3,8-18H2,1-2H3.
What are the key properties of N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 459.66 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 2975680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).