4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline

C20H27N3O4S — CID 86901842

IUPAC4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline
SMILESCCOc1ccc(NCc2noc3c2CCCC3)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H27N3O4S/c1-2-26-19-10-9-15(13-20(19)28(24,25)23-11-5-6-12-23)21-14-17-16-7-3-4-8-18(16)27-22-17/h9-10,13,21H,2-8,11-12,14H2,1H3
InChIKeyAQPJKYWRXJOHJY-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.35
Rot. Bonds7

About 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline

4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline (PubChem CID 86901842) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline
PubChem CID86901842
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline
SMILESCCOc1ccc(NCc2noc3c2CCCC3)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H27N3O4S/c1-2-26-19-10-9-15(13-20(19)28(24,25)23-11-5-6-12-23)21-14-17-16-7-3-4-8-18(16)27-22-17/h9-10,13,21H,2-8,11-12,14H2,1H3
InChIKeyAQPJKYWRXJOHJY-UHFFFAOYSA-N
XLogP3.35
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline
CID 78793301
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-ethylbenzamide
CID 26795599
4-ethoxy-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-piperidin-1-ylsulfonylaniline
CID 78817001
5-cyclopropyl-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 33205170
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-(methoxymethyl)benzamide
CID 8624161
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 55565313
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 24666449
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 55600606
2-chloro-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
CID 32696205
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 26189255

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline?
The IUPAC name of 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline (CID 86901842) is 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline?
The canonical SMILES for 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline is CCOc1ccc(NCc2noc3c2CCCC3)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline?
The InChIKey is AQPJKYWRXJOHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-2-26-19-10-9-15(13-20(19)28(24,25)23-11-5-6-12-23)21-14-17-16-7-3-4-8-18(16)27-22-17/h9-10,13,21H,2-8,11-12,14H2,1H3.
What are the key properties of 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline?
4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline has a molecular weight of 405.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline is sourced from PubChem (CID 86901842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).