N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide

C14H24N4O3S — CID 91911010

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cccn1C
InChIInChI=1S/C14H24N4O3S/c1-16(2)8-11-9-18(22(4,20)21)10-12(11)15-14(19)13-6-5-7-17(13)3/h5-7,11-12H,8-10H2,1-4H3,(H,15,19)/t11-,12-/m1/s1
InChIKeyVQZPSXCDRJCGRP-VXGBXAGGSA-N
MW328.44 g/mol
LogP-0.42
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 91911010) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID91911010
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cccn1C
InChIInChI=1S/C14H24N4O3S/c1-16(2)8-11-9-18(22(4,20)21)10-12(11)15-14(19)13-6-5-7-17(13)3/h5-7,11-12H,8-10H2,1-4H3,(H,15,19)/t11-,12-/m1/s1
InChIKeyVQZPSXCDRJCGRP-VXGBXAGGSA-N
XLogP-0.42
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide (CID 91911010) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1cccn1C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is VQZPSXCDRJCGRP-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-16(2)8-11-9-18(22(4,20)21)10-12(11)15-14(19)13-6-5-7-17(13)3/h5-7,11-12H,8-10H2,1-4H3,(H,15,19)/t11-,12-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 328.44 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 91911010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).