N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide

C27H35N3O3S2 — CID 50941635

IUPACN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C27H35N3O3S2/c1-3-4-17-28-18-21-9-11-22(12-10-21)27-29-23(20-34-27)19-30(24-7-5-6-8-24)35(31,32)26-15-13-25(33-2)14-16-26/h9-16,20,24,28H,3-8,17-19H2,1-2H3
InChIKeyCTGVOLFEVRPTNS-UHFFFAOYSA-N
MW513.73 g/mol
LogP5.84
Rot. Bonds12

About N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide

N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide (PubChem CID 50941635) has the molecular formula C27H35N3O3S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
PubChem CID50941635
Molecular FormulaC27H35N3O3S2
Molecular Weight513.73 g/mol
Exact Mass513.21
IUPAC NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C27H35N3O3S2/c1-3-4-17-28-18-21-9-11-22(12-10-21)27-29-23(20-34-27)19-30(24-7-5-6-8-24)35(31,32)26-15-13-25(33-2)14-16-26/h9-16,20,24,28H,3-8,17-19H2,1-2H3
InChIKeyCTGVOLFEVRPTNS-UHFFFAOYSA-N
XLogP5.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide (CID 50941635) is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide is CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1.
What is the InChIKey of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The InChIKey is CTGVOLFEVRPTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S2/c1-3-4-17-28-18-21-9-11-22(12-10-21)27-29-23(20-34-27)19-30(24-7-5-6-8-24)35(31,32)26-15-13-25(33-2)14-16-26/h9-16,20,24,28H,3-8,17-19H2,1-2H3.
What are the key properties of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide has a molecular weight of 513.73 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 50941635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).