N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide

C33H40N4O3S — CID 58615595

IUPACN-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C33H40N4O3S/c1-3-4-5-8-25-11-17-28(18-12-25)41(39,40)34-20-19-30-29-9-6-7-10-31(29)35-32(30)26-13-15-27(16-14-26)33(38)37-23-21-36(2)22-24-37/h6-7,9-18,34-35H,3-5,8,19-24H2,1-2H3
InChIKeyCZXZKFLDGPODGN-UHFFFAOYSA-N
MW572.78 g/mol
LogP5.48
Rot. Bonds11

About N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide

N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 58615595) has the molecular formula C33H40N4O3S and a molecular weight of 572.78 g/mol. Its IUPAC name is N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID58615595
Molecular FormulaC33H40N4O3S
Molecular Weight572.78 g/mol
Exact Mass572.28
IUPAC NameN-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C33H40N4O3S/c1-3-4-5-8-25-11-17-28(18-12-25)41(39,40)34-20-19-30-29-9-6-7-10-31(29)35-32(30)26-13-15-27(16-14-26)33(38)37-23-21-36(2)22-24-37/h6-7,9-18,34-35H,3-5,8,19-24H2,1-2H3
InChIKeyCZXZKFLDGPODGN-UHFFFAOYSA-N
XLogP5.48
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-methyl-4-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]benzamide
CID 58615581
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
CID 11625805
N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]cyclopropanecarboxamide
CID 58615620
4-pentyl-N-[2-[2-[3-(1-phenylethenylamino)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 11713843
3-methyl-N-[3-[3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]phenyl]butanamide
CID 58615587
3-[(4-fluorophenyl)sulfonylamino]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 55708983
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171
4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641567
N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 24825401
N-(3-methoxypropyl)-4-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 109059876
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728
4-ethyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 110602635

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (CID 58615595) is N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is CZXZKFLDGPODGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S/c1-3-4-5-8-25-11-17-28(18-12-25)41(39,40)34-20-19-30-29-9-6-7-10-31(29)35-32(30)26-13-15-27(16-14-26)33(38)37-23-21-36(2)22-24-37/h6-7,9-18,34-35H,3-5,8,19-24H2,1-2H3.
What are the key properties of N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 572.78 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 58615595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).