2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide

C21H29N3O4S2 — CID 3206813

IUPAC2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29N3O4S2/c1-5-18(20(26)23-21(2,3)4)24(15-16-10-9-13-29-16)19(25)14-22-30(27,28)17-11-7-6-8-12-17/h6-13,18,22H,5,14-15H2,1-4H3,(H,23,26)
InChIKeyRMOPNGDKJVTMSJ-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.75
Rot. Bonds9

About 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide

2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide (PubChem CID 3206813) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide
PubChem CID3206813
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Name2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29N3O4S2/c1-5-18(20(26)23-21(2,3)4)24(15-16-10-9-13-29-16)19(25)14-22-30(27,28)17-11-7-6-8-12-17/h6-13,18,22H,5,14-15H2,1-4H3,(H,23,26)
InChIKeyRMOPNGDKJVTMSJ-UHFFFAOYSA-N
XLogP2.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide (CID 3206813) is 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide?
The InChIKey is RMOPNGDKJVTMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-5-18(20(26)23-21(2,3)4)24(15-16-10-9-13-29-16)19(25)14-22-30(27,28)17-11-7-6-8-12-17/h6-13,18,22H,5,14-15H2,1-4H3,(H,23,26).
What are the key properties of 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide?
2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide has a molecular weight of 451.61 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonamido)acetyl]-(thiophen-2-ylmethyl)amino]-N-tert-butylbutanamide is sourced from PubChem (CID 3206813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).