N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C14H22N4O4S2 — CID 120945062

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1CNCC1O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C14H22N4O4S2/c19-13-9-15-6-10(13)7-17-14(20)12-5-11(8-16-12)24(21,22)18-1-3-23-4-2-18/h5,8,10,13,15-16,19H,1-4,6-7,9H2,(H,17,20)
InChIKeyUZQNXAWHSDEGIN-UHFFFAOYSA-N
MW374.49 g/mol
LogP-0.94
Rot. Bonds5

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 120945062) has the molecular formula C14H22N4O4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID120945062
Molecular FormulaC14H22N4O4S2
Molecular Weight374.49 g/mol
Exact Mass374.11
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1CNCC1O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C14H22N4O4S2/c19-13-9-15-6-10(13)7-17-14(20)12-5-11(8-16-12)24(21,22)18-1-3-23-4-2-18/h5,8,10,13,15-16,19H,1-4,6-7,9H2,(H,17,20)
InChIKeyUZQNXAWHSDEGIN-UHFFFAOYSA-N
XLogP-0.94
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 120945062) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is O=C(NCC1CNCC1O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is UZQNXAWHSDEGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S2/c19-13-9-15-6-10(13)7-17-14(20)12-5-11(8-16-12)24(21,22)18-1-3-23-4-2-18/h5,8,10,13,15-16,19H,1-4,6-7,9H2,(H,17,20).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of -0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 120945062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).