trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide

C12H16BrNO3S — CID 164633075

IUPACtrans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide
SMILESC[C@H](O)CNS(=O)(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3S/c1-8(15)7-14-18(16,17)12-6-11(12)9-2-4-10(13)5-3-9/h2-5,8,11-12,14-15H,6-7H2,1H3/t8-,11+,12-/m0/s1
InChIKeyJFRBTFQDEKYKDV-AXTRIDKLSA-N
MW334.24 g/mol
LogP1.61
Rot. Bonds5

About trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide

trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide (PubChem CID 164633075) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide
PubChem CID164633075
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Nametrans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide
SMILESC[C@H](O)CNS(=O)(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3S/c1-8(15)7-14-18(16,17)12-6-11(12)9-2-4-10(13)5-3-9/h2-5,8,11-12,14-15H,6-7H2,1H3/t8-,11+,12-/m0/s1
InChIKeyJFRBTFQDEKYKDV-AXTRIDKLSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide?
The IUPAC name of trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide (CID 164633075) is trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide?
The canonical SMILES for trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide is C[C@H](O)CNS(=O)(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide?
The InChIKey is JFRBTFQDEKYKDV-AXTRIDKLSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8(15)7-14-18(16,17)12-6-11(12)9-2-4-10(13)5-3-9/h2-5,8,11-12,14-15H,6-7H2,1H3/t8-,11+,12-/m0/s1.
What are the key properties of trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide?
trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide has a molecular weight of 334.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(4-bromophenyl)-N-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 164633075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).