1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene

C14H18FN3O3S — CID 59154823

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene
SMILESCO[C@H](c1ccc(S(=O)(=O)CC2CC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H18FN3O3S/c1-21-14(13(8-15)17-18-16)11-4-6-12(7-5-11)22(19,20)9-10-2-3-10/h4-7,10,13-14H,2-3,8-9H2,1H3/t13-,14-/m1/s1
InChIKeyKVPWYPYBVCHZRU-ZIAGYGMSSA-N
MW327.38 g/mol
LogP3.21
Rot. Bonds8

About 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene (PubChem CID 59154823) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene
PubChem CID59154823
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene
SMILESCO[C@H](c1ccc(S(=O)(=O)CC2CC2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H18FN3O3S/c1-21-14(13(8-15)17-18-16)11-4-6-12(7-5-11)22(19,20)9-10-2-3-10/h4-7,10,13-14H,2-3,8-9H2,1H3/t13-,14-/m1/s1
InChIKeyKVPWYPYBVCHZRU-ZIAGYGMSSA-N
XLogP3.21
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene (CID 59154823) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene is CO[C@H](c1ccc(S(=O)(=O)CC2CC2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene?
The InChIKey is KVPWYPYBVCHZRU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-21-14(13(8-15)17-18-16)11-4-6-12(7-5-11)22(19,20)9-10-2-3-10/h4-7,10,13-14H,2-3,8-9H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene has a molecular weight of 327.38 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(cyclopropylmethylsulfonyl)benzene is sourced from PubChem (CID 59154823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).