N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide

C28H29N3O3S2 — CID 100768024

IUPACN-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
SMILESCCN(c1ccc2sc(C(=O)N3CCN(c4ccccc4)CC3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H29N3O3S2/c1-3-31(36(33,34)25-12-9-21(2)10-13-25)24-11-14-26-22(19-24)20-27(35-26)28(32)30-17-15-29(16-18-30)23-7-5-4-6-8-23/h4-14,19-20H,3,15-18H2,1-2H3
InChIKeyNMIQKADEJHVBPS-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.39
Rot. Bonds6

About N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide

N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide (PubChem CID 100768024) has the molecular formula C28H29N3O3S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
PubChem CID100768024
Molecular FormulaC28H29N3O3S2
Molecular Weight519.69 g/mol
Exact Mass519.17
IUPAC NameN-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
SMILESCCN(c1ccc2sc(C(=O)N3CCN(c4ccccc4)CC3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H29N3O3S2/c1-3-31(36(33,34)25-12-9-21(2)10-13-25)24-11-14-26-22(19-24)20-27(35-26)28(32)30-17-15-29(16-18-30)23-7-5-4-6-8-23/h4-14,19-20H,3,15-18H2,1-2H3
InChIKeyNMIQKADEJHVBPS-UHFFFAOYSA-N
XLogP5.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide (CID 100768024) is N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide is CCN(c1ccc2sc(C(=O)N3CCN(c4ccccc4)CC3)cc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The InChIKey is NMIQKADEJHVBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S2/c1-3-31(36(33,34)25-12-9-21(2)10-13-25)24-11-14-26-22(19-24)20-27(35-26)28(32)30-17-15-29(16-18-30)23-7-5-4-6-8-23/h4-14,19-20H,3,15-18H2,1-2H3.
What are the key properties of N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide has a molecular weight of 519.69 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide is sourced from PubChem (CID 100768024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).