4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide

C33H51N3O2S3 — CID 57192838

IUPAC4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide
SMILESCCCCC(CCS)(CCN(CCC(CCS)(CCCC)c1ccc[nH]1)S(=O)(=O)c1ccc(C)cc1)c1ccc[nH]1
InChIInChI=1S/C33H51N3O2S3/c1-4-6-16-32(20-26-39,30-10-8-22-34-30)18-24-36(41(37,38)29-14-12-28(3)13-15-29)25-19-33(21-27-40,17-7-5-2)31-11-9-23-35-31/h8-15,22-23,34-35,39-40H,4-7,16-21,24-27H2,1-3H3
InChIKeyFWOCCZHQLBWODI-UHFFFAOYSA-N
MW617.99 g/mol
LogP8.32
Rot. Bonds20

About 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide

4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide (PubChem CID 57192838) has the molecular formula C33H51N3O2S3 and a molecular weight of 617.99 g/mol. Its IUPAC name is 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide
PubChem CID57192838
Molecular FormulaC33H51N3O2S3
Molecular Weight617.99 g/mol
Exact Mass617.31
IUPAC Name4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide
SMILESCCCCC(CCS)(CCN(CCC(CCS)(CCCC)c1ccc[nH]1)S(=O)(=O)c1ccc(C)cc1)c1ccc[nH]1
InChIInChI=1S/C33H51N3O2S3/c1-4-6-16-32(20-26-39,30-10-8-22-34-30)18-24-36(41(37,38)29-14-12-28(3)13-15-29)25-19-33(21-27-40,17-7-5-2)31-11-9-23-35-31/h8-15,22-23,34-35,39-40H,4-7,16-21,24-27H2,1-3H3
InChIKeyFWOCCZHQLBWODI-UHFFFAOYSA-N
XLogP8.32
TPSA68.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.99
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide with MolForge

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Related Compounds

2-(11-decylhenicosan-11-yl)-1H-pyrrole
CID 173176306
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-(3-aminopropyl)-N-[4-[3-aminopropyl-(4-methylphenyl)sulfonylamino]-3,3-difluorobutyl]-4-methylbenzenesulfonamide
CID 21288462

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide (CID 57192838) is 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide is CCCCC(CCS)(CCN(CCC(CCS)(CCCC)c1ccc[nH]1)S(=O)(=O)c1ccc(C)cc1)c1ccc[nH]1.
What is the InChIKey of 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide?
The InChIKey is FWOCCZHQLBWODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O2S3/c1-4-6-16-32(20-26-39,30-10-8-22-34-30)18-24-36(41(37,38)29-14-12-28(3)13-15-29)25-19-33(21-27-40,17-7-5-2)31-11-9-23-35-31/h8-15,22-23,34-35,39-40H,4-7,16-21,24-27H2,1-3H3.
What are the key properties of 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide?
4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide has a molecular weight of 617.99 g/mol, XLogP of 8.32, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N,N-bis[3-(1H-pyrrol-2-yl)-3-(2-sulfanylethyl)heptyl]benzenesulfonamide is sourced from PubChem (CID 57192838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).