tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate

C14H23N3O4S3 — CID 141235244

IUPACtert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)CC1c1ccc(CNS(N)(=O)=O)s1
InChIInChI=1S/C14H23N3O4S3/c1-14(2,3)21-13(18)17-8-9(22)6-11(17)12-5-4-10(23-12)7-16-24(15,19)20/h4-5,9,11,16,22H,6-8H2,1-3H3,(H2,15,19,20)/t9-,11?/m0/s1
InChIKeyAJINJJFACINLCI-FTNKSUMCSA-N
MW393.56 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 141235244) has the molecular formula C14H23N3O4S3 and a molecular weight of 393.56 g/mol. Its IUPAC name is tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID141235244
Molecular FormulaC14H23N3O4S3
Molecular Weight393.56 g/mol
Exact Mass393.09
IUPAC Nametert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)CC1c1ccc(CNS(N)(=O)=O)s1
InChIInChI=1S/C14H23N3O4S3/c1-14(2,3)21-13(18)17-8-9(22)6-11(17)12-5-4-10(23-12)7-16-24(15,19)20/h4-5,9,11,16,22H,6-8H2,1-3H3,(H2,15,19,20)/t9-,11?/m0/s1
InChIKeyAJINJJFACINLCI-FTNKSUMCSA-N
XLogP2.02
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate (CID 141235244) is tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S)CC1c1ccc(CNS(N)(=O)=O)s1.
What is the InChIKey of tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is AJINJJFACINLCI-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H23N3O4S3/c1-14(2,3)21-13(18)17-8-9(22)6-11(17)12-5-4-10(23-12)7-16-24(15,19)20/h4-5,9,11,16,22H,6-8H2,1-3H3,(H2,15,19,20)/t9-,11?/m0/s1.
What are the key properties of tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 393.56 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-[5-[(sulfamoylamino)methyl]thiophen-2-yl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 141235244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).