N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide

C28H40N4O5S — CID 58393348

IUPACN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(CCN4CCCC4)CC3)co2)C2CC2)c(C)c1
InChIInChI=1S/C28H40N4O5S/c1-21-16-25(36-3)17-22(2)27(21)38(34,35)32(24-6-7-24)19-26-18-23(20-37-26)28(33)31-14-12-30(13-15-31)11-10-29-8-4-5-9-29/h16-18,20,24H,4-15,19H2,1-3H3
InChIKeyDGEIQTLNYKZQNG-UHFFFAOYSA-N
MW544.72 g/mol
LogP3.11
Rot. Bonds10

About N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide (PubChem CID 58393348) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
PubChem CID58393348
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(CCN4CCCC4)CC3)co2)C2CC2)c(C)c1
InChIInChI=1S/C28H40N4O5S/c1-21-16-25(36-3)17-22(2)27(21)38(34,35)32(24-6-7-24)19-26-18-23(20-37-26)28(33)31-14-12-30(13-15-31)11-10-29-8-4-5-9-29/h16-18,20,24H,4-15,19H2,1-3H3
InChIKeyDGEIQTLNYKZQNG-UHFFFAOYSA-N
XLogP3.11
TPSA86.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67331489
N-cyclopropyl-N-[[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]furan-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 58393022
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
CID 58393155
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67329363
ethyl 5-[[cyclobutyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]furan-3-carboxylate
CID 58393424
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67329402
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide
CID 58393405
tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 58393186
4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
CID 87358381
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 58393274
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]benzenesulfonamide
CID 58393246
4-methoxy-N,2,6-trimethyl-N-[[5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
CID 46175724

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide (CID 58393348) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(CCN4CCCC4)CC3)co2)C2CC2)c(C)c1.
What is the InChIKey of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide?
The InChIKey is DGEIQTLNYKZQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-21-16-25(36-3)17-22(2)27(21)38(34,35)32(24-6-7-24)19-26-18-23(20-37-26)28(33)31-14-12-30(13-15-31)11-10-29-8-4-5-9-29/h16-18,20,24H,4-15,19H2,1-3H3.
What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide?
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide has a molecular weight of 544.72 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 58393348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).