N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C34H38ClN3O3S — CID 70695487

IUPACN-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C34H38ClN3O3S/c35-30-9-5-27(6-10-30)32-4-2-1-3-29(32)23-37-13-15-38(16-14-37)31-11-7-28(8-12-31)33(39)36-42(40,41)34-20-24-17-25(21-34)19-26(18-24)22-34/h1-12,24-26H,13-23H2,(H,36,39)
InChIKeyOROHZFTYRMYNPK-UHFFFAOYSA-N
MW604.22 g/mol
LogP6.36
Rot. Bonds7

About N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 70695487) has the molecular formula C34H38ClN3O3S and a molecular weight of 604.22 g/mol. Its IUPAC name is N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID70695487
Molecular FormulaC34H38ClN3O3S
Molecular Weight604.22 g/mol
Exact Mass603.23
IUPAC NameN-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C34H38ClN3O3S/c35-30-9-5-27(6-10-30)32-4-2-1-3-29(32)23-37-13-15-38(16-14-37)31-11-7-28(8-12-31)33(39)36-42(40,41)34-20-24-17-25(21-34)19-26(18-24)22-34/h1-12,24-26H,13-23H2,(H,36,39)
InChIKeyOROHZFTYRMYNPK-UHFFFAOYSA-N
XLogP6.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.22
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide
CID 57474896
N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976456
N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976296
N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976472
N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571115
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
benzene;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-sulfonylbenzamide
CID 174652747
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzenecarboximidamide
CID 59186614
N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 158400725
1-[[2-(4-chlorophenyl)phenyl]methyl]-4-(4-methylphenyl)piperazine
CID 130244404
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 70695487) is N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is OROHZFTYRMYNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O3S/c35-30-9-5-27(6-10-30)32-4-2-1-3-29(32)23-37-13-15-38(16-14-37)31-11-7-28(8-12-31)33(39)36-42(40,41)34-20-24-17-25(21-34)19-26(18-24)22-34/h1-12,24-26H,13-23H2,(H,36,39).
What are the key properties of N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 604.22 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 70695487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).