N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide

C22H30FN3O4S2 — CID 3207051

IUPACN-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide
SMILESCC(C)C(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H30FN3O4S2/c1-15(2)20(21(28)25-22(3,4)5)26(14-17-7-6-12-31-17)19(27)13-24-32(29,30)18-10-8-16(23)9-11-18/h6-12,15,20,24H,13-14H2,1-5H3,(H,25,28)
InChIKeyZYYAUYWLEWMPOI-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.13
Rot. Bonds9

About N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide

N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide (PubChem CID 3207051) has the molecular formula C22H30FN3O4S2 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide
PubChem CID3207051
Molecular FormulaC22H30FN3O4S2
Molecular Weight483.63 g/mol
Exact Mass483.17
IUPAC NameN-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide
SMILESCC(C)C(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H30FN3O4S2/c1-15(2)20(21(28)25-22(3,4)5)26(14-17-7-6-12-31-17)19(27)13-24-32(29,30)18-10-8-16(23)9-11-18/h6-12,15,20,24H,13-14H2,1-5H3,(H,25,28)
InChIKeyZYYAUYWLEWMPOI-UHFFFAOYSA-N
XLogP3.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide (CID 3207051) is N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide is CC(C)C(C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide?
The InChIKey is ZYYAUYWLEWMPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S2/c1-15(2)20(21(28)25-22(3,4)5)26(14-17-7-6-12-31-17)19(27)13-24-32(29,30)18-10-8-16(23)9-11-18/h6-12,15,20,24H,13-14H2,1-5H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide?
N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide has a molecular weight of 483.63 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]-3-methylbutanamide is sourced from PubChem (CID 3207051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).