N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide

C17H20ClN3O4S — CID 163378899

IUPACN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide
SMILESNS(=O)(=O)CCC(=O)NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2
InChIInChI=1S/C17H20ClN3O4S/c18-11-1-2-14-13(5-11)21-16(25-14)10-6-17(7-10)8-12(9-17)20-15(22)3-4-26(19,23)24/h1-2,5,10,12H,3-4,6-9H2,(H,20,22)(H2,19,23,24)
InChIKeyZYWZFLUCXADIRE-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.30
Rot. Bonds5

About N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide (PubChem CID 163378899) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide.

Molecular Properties

Compound NameN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide
PubChem CID163378899
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC NameN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide
SMILESNS(=O)(=O)CCC(=O)NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2
InChIInChI=1S/C17H20ClN3O4S/c18-11-1-2-14-13(5-11)21-16(25-14)10-6-17(7-10)8-12(9-17)20-15(22)3-4-26(19,23)24/h1-2,5,10,12H,3-4,6-9H2,(H,20,22)(H2,19,23,24)
InChIKeyZYWZFLUCXADIRE-UHFFFAOYSA-N
XLogP2.30
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 163379254
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(cyclopropylsulfonylmethyl)furan-2-carboxamide
CID 163379209
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide
CID 163379207
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide
CID 163379116
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 163378921
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(pyrrolidin-1-ylsulfonimidoyl)furan-2-carboxamide
CID 163379189
N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide
CID 175937343
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
CID 163379229
methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 163378961
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 163378873
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide
CID 163379163
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2,2-dimethylpropanamide
CID 167088226

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide?
The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide (CID 163378899) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide.
What is the SMILES notation for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide?
The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide is NS(=O)(=O)CCC(=O)NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2.
What is the InChIKey of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide?
The InChIKey is ZYWZFLUCXADIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c18-11-1-2-14-13(5-11)21-16(25-14)10-6-17(7-10)8-12(9-17)20-15(22)3-4-26(19,23)24/h1-2,5,10,12H,3-4,6-9H2,(H,20,22)(H2,19,23,24).
What are the key properties of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide?
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide has a molecular weight of 397.88 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide is sourced from PubChem (CID 163378899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).