N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide

C21H17Cl2NO3S2 — CID 18829813

IUPACN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2NO3S2/c22-13-10-11-15(17(23)12-13)20(25)24-21-19(16-8-4-5-9-18(16)28-21)29(26,27)14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9H2,(H,24,25)
InChIKeyIJVDRJGYBTVKGE-UHFFFAOYSA-N
MW466.41 g/mol
LogP6.02
Rot. Bonds4

About N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide

N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide (PubChem CID 18829813) has the molecular formula C21H17Cl2NO3S2 and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide
PubChem CID18829813
Molecular FormulaC21H17Cl2NO3S2
Molecular Weight466.41 g/mol
Exact Mass465.00
IUPAC NameN-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2NO3S2/c22-13-10-11-15(17(23)12-13)20(25)24-21-19(16-8-4-5-9-18(16)28-21)29(26,27)14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9H2,(H,24,25)
InChIKeyIJVDRJGYBTVKGE-UHFFFAOYSA-N
XLogP6.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenoxy)acetamide
CID 18829785
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 18829805
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 18829797
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[(2-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1366994
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
N-[4-(benzenesulfonamido)phenyl]-2,4-dichlorobenzamide
CID 2311784
2-[(2,4-dichlorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1305398
methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909350
4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 18829743
N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276408

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide (CID 18829813) is N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide is O=C(Nc1sc2c(c1S(=O)(=O)c1ccccc1)CCCC2)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide?
The InChIKey is IJVDRJGYBTVKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3S2/c22-13-10-11-15(17(23)12-13)20(25)24-21-19(16-8-4-5-9-18(16)28-21)29(26,27)14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9H2,(H,24,25).
What are the key properties of N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide?
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide has a molecular weight of 466.41 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 18829813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).