N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide

C23H31N5O5S — CID 146067643

IUPACN-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide
SMILESCOc1ccc(C2(C(=O)N3CCC4(C3)Cn3nnc(CNS(=O)(=O)C(C)C)c3CO4)CC2)cc1
InChIInChI=1S/C23H31N5O5S/c1-16(2)34(30,31)24-12-19-20-13-33-22(15-28(20)26-25-19)10-11-27(14-22)21(29)23(8-9-23)17-4-6-18(32-3)7-5-17/h4-7,16,24H,8-15H2,1-3H3
InChIKeyVAHHULJPDRCQIP-UHFFFAOYSA-N
MW489.60 g/mol
LogP1.35
Rot. Bonds7

About N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide

N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide (PubChem CID 146067643) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide
PubChem CID146067643
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC NameN-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide
SMILESCOc1ccc(C2(C(=O)N3CCC4(C3)Cn3nnc(CNS(=O)(=O)C(C)C)c3CO4)CC2)cc1
InChIInChI=1S/C23H31N5O5S/c1-16(2)34(30,31)24-12-19-20-13-33-22(15-28(20)26-25-19)10-11-27(14-22)21(29)23(8-9-23)17-4-6-18(32-3)7-5-17/h4-7,16,24H,8-15H2,1-3H3
InChIKeyVAHHULJPDRCQIP-UHFFFAOYSA-N
XLogP1.35
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide (CID 146067643) is N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide is COc1ccc(C2(C(=O)N3CCC4(C3)Cn3nnc(CNS(=O)(=O)C(C)C)c3CO4)CC2)cc1.
What is the InChIKey of N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide?
The InChIKey is VAHHULJPDRCQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-16(2)34(30,31)24-12-19-20-13-33-22(15-28(20)26-25-19)10-11-27(14-22)21(29)23(8-9-23)17-4-6-18(32-3)7-5-17/h4-7,16,24H,8-15H2,1-3H3.
What are the key properties of N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide?
N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-[1-(4-methoxyphenyl)cyclopropanecarbonyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 146067643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).