7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide

C20H20ClN3O5S2 — CID 168581807

IUPAC7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
SMILESO=S(=O)(c1ccc2oc3cc(NCc4cnc(Cl)s4)ccc3c2c1)N(CCO)CCO
InChIInChI=1S/C20H20ClN3O5S2/c21-20-23-12-14(30-20)11-22-13-1-3-16-17-10-15(2-4-18(17)29-19(16)9-13)31(27,28)24(5-7-25)6-8-26/h1-4,9-10,12,22,25-26H,5-8,11H2
InChIKeyOVHNDTQQUNBWIP-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.28
Rot. Bonds9

About 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide

7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide (PubChem CID 168581807) has the molecular formula C20H20ClN3O5S2 and a molecular weight of 481.98 g/mol. Its IUPAC name is 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide.

Molecular Properties

Compound Name7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
PubChem CID168581807
Molecular FormulaC20H20ClN3O5S2
Molecular Weight481.98 g/mol
Exact Mass481.05
IUPAC Name7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
SMILESO=S(=O)(c1ccc2oc3cc(NCc4cnc(Cl)s4)ccc3c2c1)N(CCO)CCO
InChIInChI=1S/C20H20ClN3O5S2/c21-20-23-12-14(30-20)11-22-13-1-3-16-17-10-15(2-4-18(17)29-19(16)9-13)31(27,28)24(5-7-25)6-8-26/h1-4,9-10,12,22,25-26H,5-8,11H2
InChIKeyOVHNDTQQUNBWIP-UHFFFAOYSA-N
XLogP3.28
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 168579937
7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
CID 169345635
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 168579634
6-[(2-chloro-1,3-thiazol-5-yl)methylamino]chromen-4-one
CID 168583307
2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 58454473
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 75434080
N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide
CID 168582182
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide
CID 168581767
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide?
The IUPAC name of 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide (CID 168581807) is 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide.
What is the SMILES notation for 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide?
The canonical SMILES for 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide is O=S(=O)(c1ccc2oc3cc(NCc4cnc(Cl)s4)ccc3c2c1)N(CCO)CCO.
What is the InChIKey of 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide?
The InChIKey is OVHNDTQQUNBWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S2/c21-20-23-12-14(30-20)11-22-13-1-3-16-17-10-15(2-4-18(17)29-19(16)9-13)31(27,28)24(5-7-25)6-8-26/h1-4,9-10,12,22,25-26H,5-8,11H2.
What are the key properties of 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide?
7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide has a molecular weight of 481.98 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide is sourced from PubChem (CID 168581807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).