3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone

C48H64BrN9O9S3 — CID 159970040

IUPAC3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone
SMILESNCCCS(=O)(=O)c1ccccc1.[C-]#[N+][C@@H]1CCCN1C(=O)CBr.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCS(=O)(=O)c1ccccc1.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/2C16H21N3O3S.C9H13NO2S.C7H9BrN2O/c2*1-17-15-9-5-11-19(15)16(20)13-18-10-6-12-23(21,22)14-7-3-2-4-8-14;10-7-4-8-13(11,12)9-5-2-1-3-6-9;1-9-6-3-2-4-10(6)7(11)5-8/h2*2-4,7-8,15,18H,5-6,9-13H2;1-3,5-6H,4,7-8,10H2;6H,2-5H2/t2*15-;;6-/m00.0/s1
InChIKeyOEKVBIOCNOCHFW-LIDLKBOOSA-N
MW1087.20 g/mol
LogP4.67
Rot. Bonds19

About 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone

3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone (PubChem CID 159970040) has the molecular formula C48H64BrN9O9S3 and a molecular weight of 1087.20 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone
PubChem CID159970040
Molecular FormulaC48H64BrN9O9S3
Molecular Weight1087.20 g/mol
Exact Mass1085.32
IUPAC Name3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone
SMILESNCCCS(=O)(=O)c1ccccc1.[C-]#[N+][C@@H]1CCCN1C(=O)CBr.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCS(=O)(=O)c1ccccc1.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/2C16H21N3O3S.C9H13NO2S.C7H9BrN2O/c2*1-17-15-9-5-11-19(15)16(20)13-18-10-6-12-23(21,22)14-7-3-2-4-8-14;10-7-4-8-13(11,12)9-5-2-1-3-6-9;1-9-6-3-2-4-10(6)7(11)5-8/h2*2-4,7-8,15,18H,5-6,9-13H2;1-3,5-6H,4,7-8,10H2;6H,2-5H2/t2*15-;;6-/m00.0/s1
InChIKeyOEKVBIOCNOCHFW-LIDLKBOOSA-N
XLogP4.67
TPSA226.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.20
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone?
The IUPAC name of 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone (CID 159970040) is 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone.
What is the SMILES notation for 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone?
The canonical SMILES for 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone is NCCCS(=O)(=O)c1ccccc1.[C-]#[N+][C@@H]1CCCN1C(=O)CBr.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCS(=O)(=O)c1ccccc1.[C-]#[N+][C@@H]1CCCN1C(=O)CNCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone?
The InChIKey is OEKVBIOCNOCHFW-LIDLKBOOSA-N. The full InChI is InChI=1S/2C16H21N3O3S.C9H13NO2S.C7H9BrN2O/c2*1-17-15-9-5-11-19(15)16(20)13-18-10-6-12-23(21,22)14-7-3-2-4-8-14;10-7-4-8-13(11,12)9-5-2-1-3-6-9;1-9-6-3-2-4-10(6)7(11)5-8/h2*2-4,7-8,15,18H,5-6,9-13H2;1-3,5-6H,4,7-8,10H2;6H,2-5H2/t2*15-;;6-/m00.0/s1.
What are the key properties of 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone?
3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone has a molecular weight of 1087.20 g/mol, XLogP of 4.67, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propan-1-amine;bis(2-[3-(benzenesulfonyl)propylamino]-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone);2-bromo-1-[(2R)-2-isocyanopyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159970040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).