N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine

C22H32N4O5S2 — CID 26009916

IUPACN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H32N4O5S2/c1-17-22(18(2)26(23-17)20-7-12-32(27,28)16-20)15-24(3)14-19-5-4-6-21(13-19)33(29,30)25-8-10-31-11-9-25/h4-6,13,20H,7-12,14-16H2,1-3H3/t20-/m0/s1
InChIKeyPXVDXIZERHIAHN-FQEVSTJZSA-N
MW496.66 g/mol
LogP1.51
Rot. Bonds7

About N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine

N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine (PubChem CID 26009916) has the molecular formula C22H32N4O5S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine
PubChem CID26009916
Molecular FormulaC22H32N4O5S2
Molecular Weight496.66 g/mol
Exact Mass496.18
IUPAC NameN-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H32N4O5S2/c1-17-22(18(2)26(23-17)20-7-12-32(27,28)16-20)15-24(3)14-19-5-4-6-21(13-19)33(29,30)25-8-10-31-11-9-25/h4-6,13,20H,7-12,14-16H2,1-3H3/t20-/m0/s1
InChIKeyPXVDXIZERHIAHN-FQEVSTJZSA-N
XLogP1.51
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207
1-cyclopropyl-N-methyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]methanamine
CID 71891524
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 8995033
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine
CID 30137390
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 31489723
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8994662
N-methyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]-2-phenoxyethanamine
CID 18093981

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine?
The IUPAC name of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine (CID 26009916) is N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine.
What is the SMILES notation for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine?
The canonical SMILES for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine?
The InChIKey is PXVDXIZERHIAHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N4O5S2/c1-17-22(18(2)26(23-17)20-7-12-32(27,28)16-20)15-24(3)14-19-5-4-6-21(13-19)33(29,30)25-8-10-31-11-9-25/h4-6,13,20H,7-12,14-16H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine?
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine has a molecular weight of 496.66 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(3-morpholin-4-ylsulfonylphenyl)methanamine is sourced from PubChem (CID 26009916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).