N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C12H20N4O3S2 — CID 120508302

IUPACN-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESC[C@@H](CN)NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C12H20N4O3S2/c1-9(7-13)15-12(17)11-6-10(8-14-11)21(18,19)16-2-4-20-5-3-16/h6,8-9,14H,2-5,7,13H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyXFEKLQQEGMUOLB-VIFPVBQESA-N
MW332.45 g/mol
LogP-0.17
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 120508302) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID120508302
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESC[C@@H](CN)NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C12H20N4O3S2/c1-9(7-13)15-12(17)11-6-10(8-14-11)21(18,19)16-2-4-20-5-3-16/h6,8-9,14H,2-5,7,13H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyXFEKLQQEGMUOLB-VIFPVBQESA-N
XLogP-0.17
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 120508302) is N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is C[C@@H](CN)NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is XFEKLQQEGMUOLB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-9(7-13)15-12(17)11-6-10(8-14-11)21(18,19)16-2-4-20-5-3-16/h6,8-9,14H,2-5,7,13H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 332.45 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 120508302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).