N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide

C24H28N2O2S3 — CID 66906783

IUPACN-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide
SMILESCc1c(N(CCC2CC2)S(=O)(=O)c2ccc(N3CCSCC3)cc2)sc2ccccc12
InChIInChI=1S/C24H28N2O2S3/c1-18-22-4-2-3-5-23(22)30-24(18)26(13-12-19-6-7-19)31(27,28)21-10-8-20(9-11-21)25-14-16-29-17-15-25/h2-5,8-11,19H,6-7,12-17H2,1H3
InChIKeyNFJWUDWXZNMSNN-UHFFFAOYSA-N
MW472.70 g/mol
LogP5.76
Rot. Bonds7

About N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide

N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide (PubChem CID 66906783) has the molecular formula C24H28N2O2S3 and a molecular weight of 472.70 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide
PubChem CID66906783
Molecular FormulaC24H28N2O2S3
Molecular Weight472.70 g/mol
Exact Mass472.13
IUPAC NameN-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide
SMILESCc1c(N(CCC2CC2)S(=O)(=O)c2ccc(N3CCSCC3)cc2)sc2ccccc12
InChIInChI=1S/C24H28N2O2S3/c1-18-22-4-2-3-5-23(22)30-24(18)26(13-12-19-6-7-19)31(27,28)21-10-8-20(9-11-21)25-14-16-29-17-15-25/h2-5,8-11,19H,6-7,12-17H2,1H3
InChIKeyNFJWUDWXZNMSNN-UHFFFAOYSA-N
XLogP5.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide?
The IUPAC name of N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide (CID 66906783) is N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide?
The canonical SMILES for N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide is Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(N3CCSCC3)cc2)sc2ccccc12.
What is the InChIKey of N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide?
The InChIKey is NFJWUDWXZNMSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S3/c1-18-22-4-2-3-5-23(22)30-24(18)26(13-12-19-6-7-19)31(27,28)21-10-8-20(9-11-21)25-14-16-29-17-15-25/h2-5,8-11,19H,6-7,12-17H2,1H3.
What are the key properties of N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide?
N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide has a molecular weight of 472.70 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66906783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).