3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide

C16H28FN3O3S — CID 67531641

IUPAC3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN([C@H](CO)CCCCN)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C16H28FN3O3S/c1-12(2)10-20(13(11-21)5-3-4-8-18)24(22,23)14-6-7-15(17)16(19)9-14/h6-7,9,12-13,21H,3-5,8,10-11,18-19H2,1-2H3/t13-/m0/s1
InChIKeyWEMNSZQMSYNIGY-ZDUSSCGKSA-N
MW361.48 g/mol
LogP1.54
Rot. Bonds10

About 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide

3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 67531641) has the molecular formula C16H28FN3O3S and a molecular weight of 361.48 g/mol. Its IUPAC name is 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID67531641
Molecular FormulaC16H28FN3O3S
Molecular Weight361.48 g/mol
Exact Mass361.18
IUPAC Name3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN([C@H](CO)CCCCN)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C16H28FN3O3S/c1-12(2)10-20(13(11-21)5-3-4-8-18)24(22,23)14-6-7-15(17)16(19)9-14/h6-7,9,12-13,21H,3-5,8,10-11,18-19H2,1-2H3/t13-/m0/s1
InChIKeyWEMNSZQMSYNIGY-ZDUSSCGKSA-N
XLogP1.54
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide (CID 67531641) is 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN([C@H](CO)CCCCN)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is WEMNSZQMSYNIGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28FN3O3S/c1-12(2)10-20(13(11-21)5-3-4-8-18)24(22,23)14-6-7-15(17)16(19)9-14/h6-7,9,12-13,21H,3-5,8,10-11,18-19H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 361.48 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 67531641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).