2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide

C38H52Br4N8O6S2 — CID 87600343

IUPAC2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCN(CC1CCOCC1)C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N.COCC1CCN(C[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)CC1
InChIInChI=1S/2C19H26Br2N4O3S/c1-28-12-14-4-6-24(7-5-14)11-17-9-16(10-25(17)13-22)23-29(26,27)19-8-15(20)2-3-18(19)21;1-24(10-14-4-6-28-7-5-14)12-17-9-16(11-25(17)13-22)23-29(26,27)19-8-15(20)2-3-18(19)21/h2*2-3,8,14,16-17,23H,4-7,9-12H2,1H3/t2*16-,17-/m11/s1
InChIKeyBKMGDIZCRSLXRH-OCUCFQOXSA-N
MW1100.63 g/mol
LogP5.54
Rot. Bonds14

About 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide

2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 87600343) has the molecular formula C38H52Br4N8O6S2 and a molecular weight of 1100.63 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID87600343
Molecular FormulaC38H52Br4N8O6S2
Molecular Weight1100.63 g/mol
Exact Mass1096.02
IUPAC Name2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCN(CC1CCOCC1)C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N.COCC1CCN(C[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)CC1
InChIInChI=1S/2C19H26Br2N4O3S/c1-28-12-14-4-6-24(7-5-14)11-17-9-16(10-25(17)13-22)23-29(26,27)19-8-15(20)2-3-18(19)21;1-24(10-14-4-6-28-7-5-14)12-17-9-16(11-25(17)13-22)23-29(26,27)19-8-15(20)2-3-18(19)21/h2*2-3,8,14,16-17,23H,4-7,9-12H2,1H3/t2*16-,17-/m11/s1
InChIKeyBKMGDIZCRSLXRH-OCUCFQOXSA-N
XLogP5.54
TPSA171.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 87600343) is 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide is CN(CC1CCOCC1)C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N.COCC1CCN(C[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)CC1.
What is the InChIKey of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is BKMGDIZCRSLXRH-OCUCFQOXSA-N. The full InChI is InChI=1S/2C19H26Br2N4O3S/c1-28-12-14-4-6-24(7-5-14)11-17-9-16(10-25(17)13-22)23-29(26,27)19-8-15(20)2-3-18(19)21;1-24(10-14-4-6-28-7-5-14)12-17-9-16(11-25(17)13-22)23-29(26,27)19-8-15(20)2-3-18(19)21/h2*2-3,8,14,16-17,23H,4-7,9-12H2,1H3/t2*16-,17-/m11/s1.
What are the key properties of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 1100.63 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 87600343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).