N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide

C18H18FNO3S2 — CID 86264009

IUPACN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(O)c2cc3ccccc3s2)ccc1F
InChIInChI=1S/C18H18FNO3S2/c1-12-9-14(7-8-15(12)19)25(22,23)20-11-18(2,21)17-10-13-5-3-4-6-16(13)24-17/h3-10,20-21H,11H2,1-2H3
InChIKeyVCOONQUMAMIBAH-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.53
Rot. Bonds5

About N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 86264009) has the molecular formula C18H18FNO3S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID86264009
Molecular FormulaC18H18FNO3S2
Molecular Weight379.48 g/mol
Exact Mass379.07
IUPAC NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(O)c2cc3ccccc3s2)ccc1F
InChIInChI=1S/C18H18FNO3S2/c1-12-9-14(7-8-15(12)19)25(22,23)20-11-18(2,21)17-10-13-5-3-4-6-16(13)24-17/h3-10,20-21H,11H2,1-2H3
InChIKeyVCOONQUMAMIBAH-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.53
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
1-Amino-2-(benzo[b]thiophen-2-yl)propan-2-ol
CID 86261786
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
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-5-chloro-2-methylbenzenesulfonamide
CID 86264014
(S)-1-cyclopropyl-2-(5-ethyl-2-thienylsulfonylamino)-1-phenyl-1-ethanol
CID 95379496
(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
(S)-2-(1-benzothiophen-2-yl)-1-(o-bromophenylsulfonylamino)-2-propanol
CID 99980468
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-hydroxy-2-(3-methyl-1-benzothiophen-2-yl)ethanesulfonamide
CID 174615760
4-fluoro-N-(2-hydroxy-2-(thiophen-2-yl)propyl)-2-methylbenzenesulfonamide
CID 71782469
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,5-dimethylthiophene-3-sulfonamide
CID 71911382

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide (CID 86264009) is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)(O)c2cc3ccccc3s2)ccc1F.
What is the InChIKey of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is VCOONQUMAMIBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S2/c1-12-9-14(7-8-15(12)19)25(22,23)20-11-18(2,21)17-10-13-5-3-4-6-16(13)24-17/h3-10,20-21H,11H2,1-2H3.
What are the key properties of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 379.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 86264009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).