N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide

C34H41N5O6S3 — CID 71652391

IUPACN-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C34H41N5O6S3/c1-27-7-13-32(14-8-27)46(40,41)35-19-20-37-21-23-38(47(42,43)33-15-9-28(2)10-16-33)25-30-5-4-6-31(36-30)26-39(24-22-37)48(44,45)34-17-11-29(3)12-18-34/h4-18,35H,19-26H2,1-3H3
InChIKeyFPHWYZPHSQWYHX-UHFFFAOYSA-N
MW711.93 g/mol
LogP3.68
Rot. Bonds9

About N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 71652391) has the molecular formula C34H41N5O6S3 and a molecular weight of 711.93 g/mol. Its IUPAC name is N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID71652391
Molecular FormulaC34H41N5O6S3
Molecular Weight711.93 g/mol
Exact Mass711.22
IUPAC NameN-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C34H41N5O6S3/c1-27-7-13-32(14-8-27)46(40,41)35-19-20-37-21-23-38(47(42,43)33-15-9-28(2)10-16-33)25-30-5-4-6-31(36-30)26-39(24-22-37)48(44,45)34-17-11-29(3)12-18-34/h4-18,35H,19-26H2,1-3H3
InChIKeyFPHWYZPHSQWYHX-UHFFFAOYSA-N
XLogP3.68
TPSA137.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
CID 15069694
N-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 4830106
11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene
CID 162341949
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812324
N-[2-(4-benzoylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 86768049
4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 70906019
1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine
CID 71192302
N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 120752888
2,6-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571824
2-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196399
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide (CID 71652391) is N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is FPHWYZPHSQWYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6S3/c1-27-7-13-32(14-8-27)46(40,41)35-19-20-37-21-23-38(47(42,43)33-15-9-28(2)10-16-33)25-30-5-4-6-31(36-30)26-39(24-22-37)48(44,45)34-17-11-29(3)12-18-34/h4-18,35H,19-26H2,1-3H3.
What are the key properties of N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 711.93 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71652391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).