2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide

C20H18Cl2N4O4S2 — CID 142637369

IUPAC2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)cc1CN1CC[C@H](NS(=O)(=O)c2cc3c(Cl)cc(Cl)cc3s2)C1=O
InChIInChI=1S/C20H18Cl2N4O4S2/c21-11-6-15(22)14-8-18(31-17(14)7-11)32(29,30)25-16-3-4-26(20(16)28)9-10-5-12(27)1-2-13(10)19(23)24/h1-2,5-8,16,25,27H,3-4,9H2,(H3,23,24)/t16-/m0/s1
InChIKeyLSRDZSLREIPGOF-INIZCTEOSA-N
MW513.43 g/mol
LogP3.28
Rot. Bonds6

About 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide

2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide (PubChem CID 142637369) has the molecular formula C20H18Cl2N4O4S2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
PubChem CID142637369
Molecular FormulaC20H18Cl2N4O4S2
Molecular Weight513.43 g/mol
Exact Mass512.01
IUPAC Name2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)cc1CN1CC[C@H](NS(=O)(=O)c2cc3c(Cl)cc(Cl)cc3s2)C1=O
InChIInChI=1S/C20H18Cl2N4O4S2/c21-11-6-15(22)14-8-18(31-17(14)7-11)32(29,30)25-16-3-4-26(20(16)28)9-10-5-12(27)1-2-13(10)19(23)24/h1-2,5-8,16,25,27H,3-4,9H2,(H3,23,24)/t16-/m0/s1
InChIKeyLSRDZSLREIPGOF-INIZCTEOSA-N
XLogP3.28
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide (CID 142637369) is 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)cc1CN1CC[C@H](NS(=O)(=O)c2cc3c(Cl)cc(Cl)cc3s2)C1=O.
What is the InChIKey of 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide?
The InChIKey is LSRDZSLREIPGOF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4S2/c21-11-6-15(22)14-8-18(31-17(14)7-11)32(29,30)25-16-3-4-26(20(16)28)9-10-5-12(27)1-2-13(10)19(23)24/h1-2,5-8,16,25,27H,3-4,9H2,(H3,23,24)/t16-/m0/s1.
What are the key properties of 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide?
2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide has a molecular weight of 513.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 142637369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).