tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C19H29N3O5S2 — CID 55527058

IUPACtert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H29N3O5S2/c1-19(2,3)27-18(24)22-10-4-6-15(22)17(23)21-11-8-14(9-12-21)20-29(25,26)16-7-5-13-28-16/h5,7,13-15,20H,4,6,8-12H2,1-3H3
InChIKeyLMLWHECXVIWTKY-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 55527058) has the molecular formula C19H29N3O5S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID55527058
Molecular FormulaC19H29N3O5S2
Molecular Weight443.59 g/mol
Exact Mass443.15
IUPAC Nametert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H29N3O5S2/c1-19(2,3)27-18(24)22-10-4-6-15(22)17(23)21-11-8-14(9-12-21)20-29(25,26)16-7-5-13-28-16/h5,7,13-15,20H,4,6,8-12H2,1-3H3
InChIKeyLMLWHECXVIWTKY-UHFFFAOYSA-N
XLogP2.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33348692
N-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide;hydrochloride
CID 119291177
N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400
ethyl 4-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 33170749
tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55885976
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487
N-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 119726760
N-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 71970091
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 55527058) is tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1.
What is the InChIKey of tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is LMLWHECXVIWTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S2/c1-19(2,3)27-18(24)22-10-4-6-15(22)17(23)21-11-8-14(9-12-21)20-29(25,26)16-7-5-13-28-16/h5,7,13-15,20H,4,6,8-12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(thiophen-2-ylsulfonylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 55527058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).