N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C33H54N4O4S — CID 143749582

IUPACN-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)N2CCC(N3CCN(C4CCC(C5CCCCC5)CC4)CC3)C2)c(C)c1
InChIInChI=1S/C33H54N4O4S/c1-25-22-31(41-4)23-26(2)33(25)42(39,40)34(3)16-15-32(38)37-17-14-30(24-37)36-20-18-35(19-21-36)29-12-10-28(11-13-29)27-8-6-5-7-9-27/h22-23,27-30H,5-21,24H2,1-4H3
InChIKeyVNQMQYXPUSJTQC-UHFFFAOYSA-N
MW602.89 g/mol
LogP4.68
Rot. Bonds9

About N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 143749582) has the molecular formula C33H54N4O4S and a molecular weight of 602.89 g/mol. Its IUPAC name is N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID143749582
Molecular FormulaC33H54N4O4S
Molecular Weight602.89 g/mol
Exact Mass602.39
IUPAC NameN-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)N2CCC(N3CCN(C4CCC(C5CCCCC5)CC4)CC3)C2)c(C)c1
InChIInChI=1S/C33H54N4O4S/c1-25-22-31(41-4)23-26(2)33(25)42(39,40)34(3)16-15-32(38)37-17-14-30(24-37)36-20-18-35(19-21-36)29-12-10-28(11-13-29)27-8-6-5-7-9-27/h22-23,27-30H,5-21,24H2,1-4H3
InChIKeyVNQMQYXPUSJTQC-UHFFFAOYSA-N
XLogP4.68
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.89
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 143749582) is N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)N2CCC(N3CCN(C4CCC(C5CCCCC5)CC4)CC3)C2)c(C)c1.
What is the InChIKey of N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is VNQMQYXPUSJTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N4O4S/c1-25-22-31(41-4)23-26(2)33(25)42(39,40)34(3)16-15-32(38)37-17-14-30(24-37)36-20-18-35(19-21-36)29-12-10-28(11-13-29)27-8-6-5-7-9-27/h22-23,27-30H,5-21,24H2,1-4H3.
What are the key properties of N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 602.89 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 143749582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).