N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide

C34H37N3O4S — CID 4950124

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide
SMILESCCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H37N3O4S/c1-3-32(41-30-18-14-26(2)15-19-30)34(38)35-29-16-20-31(21-17-29)42(39,40)37-24-22-36(23-25-37)33(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,32-33H,3,22-25H2,1-2H3,(H,35,38)
InChIKeyLRLOVSHBDQIEJQ-UHFFFAOYSA-N
MW583.75 g/mol
LogP5.89
Rot. Bonds10

About N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide (PubChem CID 4950124) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide
PubChem CID4950124
Molecular FormulaC34H37N3O4S
Molecular Weight583.75 g/mol
Exact Mass583.25
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide
SMILESCCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H37N3O4S/c1-3-32(41-30-18-14-26(2)15-19-30)34(38)35-29-16-20-31(21-17-29)42(39,40)37-24-22-36(23-25-37)33(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,32-33H,3,22-25H2,1-2H3,(H,35,38)
InChIKeyLRLOVSHBDQIEJQ-UHFFFAOYSA-N
XLogP5.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide
CID 4928488
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-nitrophenoxy)propanamide
CID 4951331
(2R)-2-(4-methoxyphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 26075409
2-(3-methylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 4928494
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
CID 4946376
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-chlorophenoxy)propanamide
CID 4932144
1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 5260685
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-4-(2-methoxyethoxy)benzamide
CID 17353555
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093294
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-naphthalen-2-yloxyacetamide
CID 4946367

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide (CID 4950124) is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide is CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide?
The InChIKey is LRLOVSHBDQIEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-3-32(41-30-18-14-26(2)15-19-30)34(38)35-29-16-20-31(21-17-29)42(39,40)37-24-22-36(23-25-37)33(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,32-33H,3,22-25H2,1-2H3,(H,35,38).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide?
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide has a molecular weight of 583.75 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(4-methylphenoxy)butanamide is sourced from PubChem (CID 4950124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).