N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide

C21H23ClN2O2S2 — CID 51352564

IUPACN-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(Cc2ccccc2)CC2CCCN2)sc2ccc(Cl)cc12
InChIInChI=1S/C21H23ClN2O2S2/c1-15-19-12-17(22)9-10-20(19)27-21(15)28(25,26)24(14-18-8-5-11-23-18)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,23H,5,8,11,13-14H2,1H3
InChIKeyVACLVSIMWFVURN-UHFFFAOYSA-N
MW435.01 g/mol
LogP4.81
Rot. Bonds6

About N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide

N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide (PubChem CID 51352564) has the molecular formula C21H23ClN2O2S2 and a molecular weight of 435.01 g/mol. Its IUPAC name is N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide
PubChem CID51352564
Molecular FormulaC21H23ClN2O2S2
Molecular Weight435.01 g/mol
Exact Mass434.09
IUPAC NameN-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N(Cc2ccccc2)CC2CCCN2)sc2ccc(Cl)cc12
InChIInChI=1S/C21H23ClN2O2S2/c1-15-19-12-17(22)9-10-20(19)27-21(15)28(25,26)24(14-18-8-5-11-23-18)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,23H,5,8,11,13-14H2,1H3
InChIKeyVACLVSIMWFVURN-UHFFFAOYSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.01
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2811648
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CID 3053919
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CID 2814416
CID 2814416
CID 2738733
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CID 23654701
CID 23654701
CID 69964526
CID 69964526
CID 129531428
CID 129531428
CID 60466366
CID 60466366
CID 2811646
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CID 2811652
CID 2811652

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide (CID 51352564) is N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N(Cc2ccccc2)CC2CCCN2)sc2ccc(Cl)cc12.
What is the InChIKey of N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is VACLVSIMWFVURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S2/c1-15-19-12-17(22)9-10-20(19)27-21(15)28(25,26)24(14-18-8-5-11-23-18)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,23H,5,8,11,13-14H2,1H3.
What are the key properties of N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide?
N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 435.01 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-3-methyl-N-(pyrrolidin-2-ylmethyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 51352564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).