N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

C18H23N3O3S2 — CID 119548449

IUPACN-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESNc1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C18H23N3O3S2/c19-15-5-3-14(4-6-15)9-10-20-17(22)13-16-7-8-18(25-16)26(23,24)21-11-1-2-12-21/h3-8H,1-2,9-13,19H2,(H,20,22)
InChIKeyZXJHPGKSLXJVGF-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.02
Rot. Bonds7

About N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 119548449) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
PubChem CID119548449
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESNc1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C18H23N3O3S2/c19-15-5-3-14(4-6-15)9-10-20-17(22)13-16-7-8-18(25-16)26(23,24)21-11-1-2-12-21/h3-8H,1-2,9-13,19H2,(H,20,22)
InChIKeyZXJHPGKSLXJVGF-UHFFFAOYSA-N
XLogP2.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119407534
N-butyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51155075
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872
N-hexyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51156188
N-[(4-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 26119177
5-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119234105
N-(3-aminobutyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119497975
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 8713130
3-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]propanamide;hydrochloride
CID 119334218
4-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]butanamide
CID 119334239
4-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119334238
N-(3-phenoxypropyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55431438

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 119548449) is N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is Nc1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is ZXJHPGKSLXJVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c19-15-5-3-14(4-6-15)9-10-20-17(22)13-16-7-8-18(25-16)26(23,24)21-11-1-2-12-21/h3-8H,1-2,9-13,19H2,(H,20,22).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 393.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 119548449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).