2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine

C22H27ClN8O5S2 — CID 89113544

IUPAC2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
SMILESCn1cc(Cl)c(CNc2ccccc2S(=O)(=O)Nc2ccsc2C(=O)C(=O)[C@H](CCCN=C(N)N)NO)n1
InChIInChI=1S/C22H27ClN8O5S2/c1-31-12-13(23)17(28-31)11-27-14-5-2-3-7-18(14)38(35,36)30-16-8-10-37-21(16)20(33)19(32)15(29-34)6-4-9-26-22(24)25/h2-3,5,7-8,10,12,15,27,29-30,34H,4,6,9,11H2,1H3,(H4,24,25,26)/t15-/m0/s1
InChIKeyXRGBYEOGNRKILD-HNNXBMFYSA-N
MW583.10 g/mol
LogP1.70
Rot. Bonds14

About 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine

2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine (PubChem CID 89113544) has the molecular formula C22H27ClN8O5S2 and a molecular weight of 583.10 g/mol. Its IUPAC name is 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
PubChem CID89113544
Molecular FormulaC22H27ClN8O5S2
Molecular Weight583.10 g/mol
Exact Mass582.12
IUPAC Name2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
SMILESCn1cc(Cl)c(CNc2ccccc2S(=O)(=O)Nc2ccsc2C(=O)C(=O)[C@H](CCCN=C(N)N)NO)n1
InChIInChI=1S/C22H27ClN8O5S2/c1-31-12-13(23)17(28-31)11-27-14-5-2-3-7-18(14)38(35,36)30-16-8-10-37-21(16)20(33)19(32)15(29-34)6-4-9-26-22(24)25/h2-3,5,7-8,10,12,15,27,29-30,34H,4,6,9,11H2,1H3,(H4,24,25,26)/t15-/m0/s1
InChIKeyXRGBYEOGNRKILD-HNNXBMFYSA-N
XLogP1.70
TPSA206.82 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 51.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?
The IUPAC name of 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine (CID 89113544) is 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine.
What is the SMILES notation for 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?
The canonical SMILES for 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine is Cn1cc(Cl)c(CNc2ccccc2S(=O)(=O)Nc2ccsc2C(=O)C(=O)[C@H](CCCN=C(N)N)NO)n1.
What is the InChIKey of 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?
The InChIKey is XRGBYEOGNRKILD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27ClN8O5S2/c1-31-12-13(23)17(28-31)11-27-14-5-2-3-7-18(14)38(35,36)30-16-8-10-37-21(16)20(33)19(32)15(29-34)6-4-9-26-22(24)25/h2-3,5,7-8,10,12,15,27,29-30,34H,4,6,9,11H2,1H3,(H4,24,25,26)/t15-/m0/s1.
What are the key properties of 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?
2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine has a molecular weight of 583.10 g/mol, XLogP of 1.70, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-[3-[[2-[(4-chloro-1-methylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine is sourced from PubChem (CID 89113544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).