N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide

C17H16BrNO3S2 — CID 99980468

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
SMILESC[C@](O)(CNS(=O)(=O)c1ccccc1Br)c1cc2ccccc2s1
InChIInChI=1S/C17H16BrNO3S2/c1-17(20,16-10-12-6-2-4-8-14(12)23-16)11-19-24(21,22)15-9-5-3-7-13(15)18/h2-10,19-20H,11H2,1H3/t17-/m0/s1
InChIKeyPPHCIZPZZSWBBU-KRWDZBQOSA-N
MW426.36 g/mol
LogP3.85
Rot. Bonds5

About N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide (PubChem CID 99980468) has the molecular formula C17H16BrNO3S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
PubChem CID99980468
Molecular FormulaC17H16BrNO3S2
Molecular Weight426.36 g/mol
Exact Mass424.98
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
SMILESC[C@](O)(CNS(=O)(=O)c1ccccc1Br)c1cc2ccccc2s1
InChIInChI=1S/C17H16BrNO3S2/c1-17(20,16-10-12-6-2-4-8-14(12)23-16)11-19-24(21,22)15-9-5-3-7-13(15)18/h2-10,19-20H,11H2,1H3/t17-/m0/s1
InChIKeyPPHCIZPZZSWBBU-KRWDZBQOSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-(1-benzothiophen-2-yl)-1-(o-fluorophenylsulfonylamino)-2-propanol
CID 99980328
5-bromo-N-(2-hydroxy-2-phenylpropyl)thiophene-2-sulfonamide
CID 56765391
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-5-methylthiophene-2-sulfonamide
CID 86264006
(E)-N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-2-phenylethenesulfonamide
CID 86264007
(S)-2-(5-bromo-2-thienylsulfonylamino)-1-cyclopropyl-1-phenyl-1-ethanol
CID 95379545
(S)-2-(1-benzothiophen-2-yl)-1-(mesylamino)-2-propanol
CID 99980291
(S)-2-(1-benzothiophen-2-yl)-1-(5,6,7,8-tetrahydro-2-naphthylsulfonylamino)-2-propanol
CID 99980417
(R)-1-(1-benzothiophen-3-yl)-2-(o-bromophenylsulfonylamino)-1-ethanol
CID 100726108
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-2-fluorobenzenesulfonamide
CID 86264004
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-4-fluoro-3-methylbenzenesulfonamide
CID 86264009
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 86264020
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-4-fluorobenzenesulfonamide
CID 92067442

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide (CID 99980468) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide is C[C@](O)(CNS(=O)(=O)c1ccccc1Br)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide?
The InChIKey is PPHCIZPZZSWBBU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16BrNO3S2/c1-17(20,16-10-12-6-2-4-8-14(12)23-16)11-19-24(21,22)15-9-5-3-7-13(15)18/h2-10,19-20H,11H2,1H3/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide has a molecular weight of 426.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide is sourced from PubChem (CID 99980468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).