4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol

C18H20ClN5O4S2 — CID 154544953

IUPAC4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
SMILESCc1ccc(CNc2nsnc2Nc2cc(Cl)cc(S(=O)(=O)N3CCCC3)c2O)o1
InChIInChI=1S/C18H20ClN5O4S2/c1-11-4-5-13(28-11)10-20-17-18(23-29-22-17)21-14-8-12(19)9-15(16(14)25)30(26,27)24-6-2-3-7-24/h4-5,8-9,25H,2-3,6-7,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyDPEKRDQZHJMKQN-UHFFFAOYSA-N
MW469.98 g/mol
LogP3.94
Rot. Bonds7

About 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol

4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol (PubChem CID 154544953) has the molecular formula C18H20ClN5O4S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol.

Molecular Properties

Compound Name4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
PubChem CID154544953
Molecular FormulaC18H20ClN5O4S2
Molecular Weight469.98 g/mol
Exact Mass469.06
IUPAC Name4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
SMILESCc1ccc(CNc2nsnc2Nc2cc(Cl)cc(S(=O)(=O)N3CCCC3)c2O)o1
InChIInChI=1S/C18H20ClN5O4S2/c1-11-4-5-13(28-11)10-20-17-18(23-29-22-17)21-14-8-12(19)9-15(16(14)25)30(26,27)24-6-2-3-7-24/h4-5,8-9,25H,2-3,6-7,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyDPEKRDQZHJMKQN-UHFFFAOYSA-N
XLogP3.94
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?
The IUPAC name of 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol (CID 154544953) is 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol.
What is the SMILES notation for 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?
The canonical SMILES for 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol is Cc1ccc(CNc2nsnc2Nc2cc(Cl)cc(S(=O)(=O)N3CCCC3)c2O)o1.
What is the InChIKey of 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?
The InChIKey is DPEKRDQZHJMKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O4S2/c1-11-4-5-13(28-11)10-20-17-18(23-29-22-17)21-14-8-12(19)9-15(16(14)25)30(26,27)24-6-2-3-7-24/h4-5,8-9,25H,2-3,6-7,10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol?
4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol has a molecular weight of 469.98 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol is sourced from PubChem (CID 154544953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).