N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C21H31N3O4S — CID 91919922

IUPACN-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCS(=O)(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1
InChIInChI=1S/C21H31N3O4S/c1-29(26,27)24(18-7-8-18)19-9-14-28-21(15-19)10-12-23(13-11-21)20(25)22-16-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,25)
InChIKeyJACQJKVEXFTCQD-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.33
Rot. Bonds5

About N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91919922) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91919922
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCS(=O)(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1
InChIInChI=1S/C21H31N3O4S/c1-29(26,27)24(18-7-8-18)19-9-14-28-21(15-19)10-12-23(13-11-21)20(25)22-16-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,25)
InChIKeyJACQJKVEXFTCQD-UHFFFAOYSA-N
XLogP2.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91919922) is N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CS(=O)(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1.
What is the InChIKey of N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is JACQJKVEXFTCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-29(26,27)24(18-7-8-18)19-9-14-28-21(15-19)10-12-23(13-11-21)20(25)22-16-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,25).
What are the key properties of N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[cyclopropyl(methylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91919922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).