(3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide

C18H28N4O3S — CID 91923080

IUPAC(3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](CN(C)C)[C@H](NS(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C18H28N4O3S/c1-19-18(23)22-11-15(10-21(2)3)17(12-22)20-26(24,25)16-8-7-13-5-4-6-14(13)9-16/h7-9,15,17,20H,4-6,10-12H2,1-3H3,(H,19,23)/t15-,17-/m1/s1
InChIKeyDMHOSADQHQRSOC-NVXWUHKLSA-N
MW380.51 g/mol
LogP0.65
Rot. Bonds5

About (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide

(3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 91923080) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide
PubChem CID91923080
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name(3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](CN(C)C)[C@H](NS(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C18H28N4O3S/c1-19-18(23)22-11-15(10-21(2)3)17(12-22)20-26(24,25)16-8-7-13-5-4-6-14(13)9-16/h7-9,15,17,20H,4-6,10-12H2,1-3H3,(H,19,23)/t15-,17-/m1/s1
InChIKeyDMHOSADQHQRSOC-NVXWUHKLSA-N
XLogP0.65
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide (CID 91923080) is (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide is CNC(=O)N1C[C@@H](CN(C)C)[C@H](NS(=O)(=O)c2ccc3c(c2)CCC3)C1.
What is the InChIKey of (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide?
The InChIKey is DMHOSADQHQRSOC-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-19-18(23)22-11-15(10-21(2)3)17(12-22)20-26(24,25)16-8-7-13-5-4-6-14(13)9-16/h7-9,15,17,20H,4-6,10-12H2,1-3H3,(H,19,23)/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide?
(3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-[(dimethylamino)methyl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 91923080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).