5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline

C16H25N3O2S — CID 28796027

IUPAC5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
SMILESNc1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCC1
InChIInChI=1S/C16H25N3O2S/c17-15-13-14(7-8-16(15)18-9-5-6-10-18)22(20,21)19-11-3-1-2-4-12-19/h7-8,13H,1-6,9-12,17H2
InChIKeyCYHPJOZFMXEWHS-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.43
Rot. Bonds3

About 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline

5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline (PubChem CID 28796027) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
PubChem CID28796027
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline
SMILESNc1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCC1
InChIInChI=1S/C16H25N3O2S/c17-15-13-14(7-8-16(15)18-9-5-6-10-18)22(20,21)19-11-3-1-2-4-12-19/h7-8,13H,1-6,9-12,17H2
InChIKeyCYHPJOZFMXEWHS-UHFFFAOYSA-N
XLogP2.43
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 43449085
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938
azepan-1-yl-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 112759512
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
1-(3-amino-4-fluorosulfonyloxyphenyl)sulfonylpyrrolidine
CID 146049122
3-methyl-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)butanamide
CID 52891957
5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 3688661
3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide
CID 62988486
2-(1,4-diazepan-1-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline;trihydrochloride
CID 22272511

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline (CID 28796027) is 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline is Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline?
The InChIKey is CYHPJOZFMXEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c17-15-13-14(7-8-16(15)18-9-5-6-10-18)22(20,21)19-11-3-1-2-4-12-19/h7-8,13H,1-6,9-12,17H2.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline?
5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline has a molecular weight of 323.46 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-pyrrolidin-1-ylaniline is sourced from PubChem (CID 28796027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).