N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide

C28H34N4O5S — CID 58393155

IUPACN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(Cc4cccnc4)CC3)co2)C2CC2)c(C)c1
InChIInChI=1S/C28H34N4O5S/c1-20-13-25(36-3)14-21(2)27(20)38(34,35)32(24-6-7-24)18-26-15-23(19-37-26)28(33)31-11-9-30(10-12-31)17-22-5-4-8-29-16-22/h4-5,8,13-16,19,24H,6-7,9-12,17-18H2,1-3H3
InChIKeyYZCKIIOIVYRABH-UHFFFAOYSA-N
MW538.67 g/mol
LogP3.61
Rot. Bonds9

About N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide (PubChem CID 58393155) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
PubChem CID58393155
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(Cc4cccnc4)CC3)co2)C2CC2)c(C)c1
InChIInChI=1S/C28H34N4O5S/c1-20-13-25(36-3)14-21(2)27(20)38(34,35)32(24-6-7-24)18-26-15-23(19-37-26)28(33)31-11-9-30(10-12-31)17-22-5-4-8-29-16-22/h4-5,8,13-16,19,24H,6-7,9-12,17-18H2,1-3H3
InChIKeyYZCKIIOIVYRABH-UHFFFAOYSA-N
XLogP3.61
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
CID 58393348
N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 46175992
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 46175985
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
[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 67330170
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
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
CID 58393277
[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 2738705
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide (CID 58393155) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)N3CCN(Cc4cccnc4)CC3)co2)C2CC2)c(C)c1.
What is the InChIKey of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide?
The InChIKey is YZCKIIOIVYRABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-20-13-25(36-3)14-21(2)27(20)38(34,35)32(24-6-7-24)18-26-15-23(19-37-26)28(33)31-11-9-30(10-12-31)17-22-5-4-8-29-16-22/h4-5,8,13-16,19,24H,6-7,9-12,17-18H2,1-3H3.
What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide?
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide has a molecular weight of 538.67 g/mol, XLogP of 3.61, 9 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-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 58393155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).