4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide

C34H45N3O5S2 — CID 3192450

IUPAC4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C34H45N3O5S2/c1-27(2)30-13-9-28(10-14-30)25-37(26-29-11-15-32(42-3)16-12-29)44(40,41)34-19-17-33(18-20-34)43(38,39)36-23-21-35(22-24-36)31-7-5-4-6-8-31/h9-20,27,31H,4-8,21-26H2,1-3H3
InChIKeyLMILQFTXVRQKEE-UHFFFAOYSA-N
MW639.88 g/mol
LogP5.85
Rot. Bonds11

About 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide

4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide (PubChem CID 3192450) has the molecular formula C34H45N3O5S2 and a molecular weight of 639.88 g/mol. Its IUPAC name is 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
PubChem CID3192450
Molecular FormulaC34H45N3O5S2
Molecular Weight639.88 g/mol
Exact Mass639.28
IUPAC Name4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C34H45N3O5S2/c1-27(2)30-13-9-28(10-14-30)25-37(26-29-11-15-32(42-3)16-12-29)44(40,41)34-19-17-33(18-20-34)43(38,39)36-23-21-35(22-24-36)31-7-5-4-6-8-31/h9-20,27,31H,4-8,21-26H2,1-3H3
InChIKeyLMILQFTXVRQKEE-UHFFFAOYSA-N
XLogP5.85
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclohexyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 3540501
N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176690
4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N,N-dimethylbenzenesulfonamide
CID 1168545
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
[4-(4-cyclohexylpiperazin-1-yl)sulfonylphenyl]methanamine
CID 154513056
N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid
CID 126419270
1-cyclohexyl-4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperazine
CID 178026947
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1317657
1-(4-methoxyphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 90483664
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308435
4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1448179

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide (CID 3192450) is 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is LMILQFTXVRQKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O5S2/c1-27(2)30-13-9-28(10-14-30)25-37(26-29-11-15-32(42-3)16-12-29)44(40,41)34-19-17-33(18-20-34)43(38,39)36-23-21-35(22-24-36)31-7-5-4-6-8-31/h9-20,27,31H,4-8,21-26H2,1-3H3.
What are the key properties of 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 639.88 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3192450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).