N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

C18H33N5O3S — CID 91923059

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C18H33N5O3S/c1-13-18(14(2)22(5)19-13)27(24,25)20-17-12-23(11-15(17)10-21(3)4)16-6-8-26-9-7-16/h15-17,20H,6-12H2,1-5H3/t15-,17-/m1/s1
InChIKeyOJEJDDIRSOVBPN-NVXWUHKLSA-N
MW399.56 g/mol
LogP0.36
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 91923059) has the molecular formula C18H33N5O3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID91923059
Molecular FormulaC18H33N5O3S
Molecular Weight399.56 g/mol
Exact Mass399.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C18H33N5O3S/c1-13-18(14(2)22(5)19-13)27(24,25)20-17-12-23(11-15(17)10-21(3)4)16-6-8-26-9-7-16/h15-17,20H,6-12H2,1-5H3/t15-,17-/m1/s1
InChIKeyOJEJDDIRSOVBPN-NVXWUHKLSA-N
XLogP0.36
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 91923059) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is OJEJDDIRSOVBPN-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H33N5O3S/c1-13-18(14(2)22(5)19-13)27(24,25)20-17-12-23(11-15(17)10-21(3)4)16-6-8-26-9-7-16/h15-17,20H,6-12H2,1-5H3/t15-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 399.56 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 91923059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).