[2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C31H39N3O4S — CID 160833593

IUPAC[2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCCCc1ccc(CS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c(C(C)C)cn2)cc1
InChIInChI=1S/C31H39N3O4S/c1-5-6-9-24-12-14-25(15-13-24)22-39(36,37)30-20-26(27(21-32-30)23(2)3)31(35)34-18-16-33(17-19-34)28-10-7-8-11-29(28)38-4/h7-8,10-15,20-21,23H,5-6,9,16-19,22H2,1-4H3
InChIKeySHCWKLOFSOZWQE-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.49
Rot. Bonds10

About [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 160833593) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID160833593
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name[2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCCCc1ccc(CS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c(C(C)C)cn2)cc1
InChIInChI=1S/C31H39N3O4S/c1-5-6-9-24-12-14-25(15-13-24)22-39(36,37)30-20-26(27(21-32-30)23(2)3)31(35)34-18-16-33(17-19-34)28-10-7-8-11-29(28)38-4/h7-8,10-15,20-21,23H,5-6,9,16-19,22H2,1-4H3
InChIKeySHCWKLOFSOZWQE-UHFFFAOYSA-N
XLogP5.49
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 157085617
N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide
CID 70142501
[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-phenylphenyl)piperazin-1-yl]methanone
CID 153185001
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
(1,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51309191
(4-butoxy-3-ethoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 112759903
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(2-phenylethyl)phenyl]methanone
CID 2977123
[5-(4-butoxyphenyl)-2-methylphenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 130280545
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 2811414
4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 3994416
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 160833593) is [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is CCCCc1ccc(CS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c(C(C)C)cn2)cc1.
What is the InChIKey of [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is SHCWKLOFSOZWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-5-6-9-24-12-14-25(15-13-24)22-39(36,37)30-20-26(27(21-32-30)23(2)3)31(35)34-18-16-33(17-19-34)28-10-7-8-11-29(28)38-4/h7-8,10-15,20-21,23H,5-6,9,16-19,22H2,1-4H3.
What are the key properties of [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 549.74 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-butylphenyl)methylsulfonyl]-5-propan-2-yl-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 160833593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).