N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide

C18H18ClNO3S2 — CID 86264014

IUPACN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1
InChIInChI=1S/C18H18ClNO3S2/c1-12-7-8-14(19)10-16(12)25(22,23)20-11-18(2,21)17-9-13-5-3-4-6-15(13)24-17/h3-10,20-21H,11H2,1-2H3
InChIKeyLUCAUCDQYBITHL-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.05
Rot. Bonds5

About N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide (PubChem CID 86264014) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide
PubChem CID86264014
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1
InChIInChI=1S/C18H18ClNO3S2/c1-12-7-8-14(19)10-16(12)25(22,23)20-11-18(2,21)17-9-13-5-3-4-6-15(13)24-17/h3-10,20-21H,11H2,1-2H3
InChIKeyLUCAUCDQYBITHL-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.05
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
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-3-yl)-2-hydroxyethyl)-5-chlorothiophene-2-sulfonamide
CID 91630884
(R)-2-(4-biphenylyl)-1-(5-chloro-2-thienylsulfonylamino)-2-propanol
CID 96351497
(S)-2-(1-benzothiophen-2-yl)-1-(mesylamino)-2-propanol
CID 99980291
(R)-1-(1-benzothiophen-3-yl)-2-(3-chloro-2-tolylsulfonylamino)-1-ethanol
CID 100725865
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-3-yl)-2-hydroxyethyl)-3-chloro-4-fluorobenzenesulfonamide
CID 91630887
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-4-fluorobenzenesulfonamide
CID 92067442

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide (CID 86264014) is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide?
The InChIKey is LUCAUCDQYBITHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c1-12-7-8-14(19)10-16(12)25(22,23)20-11-18(2,21)17-9-13-5-3-4-6-15(13)24-17/h3-10,20-21H,11H2,1-2H3.
What are the key properties of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide?
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-chloro-2-methylbenzenesulfonamide has a molecular weight of 395.93 g/mol, XLogP of 4.05, 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]-5-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 86264014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).