N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide

C21H29BrFN5O3S — CID 156638766

IUPACN-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide
SMILESCOC(NS(=O)(=O)c1cccc(F)n1)c1ccc(Br)nc1N1C[C@@H](CCCN)CC1(C)C
InChIInChI=1S/C21H29BrFN5O3S/c1-21(2)12-14(6-5-11-24)13-28(21)19-15(9-10-16(22)25-19)20(31-3)27-32(29,30)18-8-4-7-17(23)26-18/h4,7-10,14,20,27H,5-6,11-13,24H2,1-3H3/t14-,20?/m0/s1
InChIKeyYDEWNBPXDSSDFZ-PVCZSOGJSA-N
MW530.46 g/mol
LogP3.35
Rot. Bonds9

About N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide

N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide (PubChem CID 156638766) has the molecular formula C21H29BrFN5O3S and a molecular weight of 530.46 g/mol. Its IUPAC name is N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide
PubChem CID156638766
Molecular FormulaC21H29BrFN5O3S
Molecular Weight530.46 g/mol
Exact Mass529.12
IUPAC NameN-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide
SMILESCOC(NS(=O)(=O)c1cccc(F)n1)c1ccc(Br)nc1N1C[C@@H](CCCN)CC1(C)C
InChIInChI=1S/C21H29BrFN5O3S/c1-21(2)12-14(6-5-11-24)13-28(21)19-15(9-10-16(22)25-19)20(31-3)27-32(29,30)18-8-4-7-17(23)26-18/h4,7-10,14,20,27H,5-6,11-13,24H2,1-3H3/t14-,20?/m0/s1
InChIKeyYDEWNBPXDSSDFZ-PVCZSOGJSA-N
XLogP3.35
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide?
The IUPAC name of N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide (CID 156638766) is N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide.
What is the SMILES notation for N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide?
The canonical SMILES for N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide is COC(NS(=O)(=O)c1cccc(F)n1)c1ccc(Br)nc1N1C[C@@H](CCCN)CC1(C)C.
What is the InChIKey of N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide?
The InChIKey is YDEWNBPXDSSDFZ-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H29BrFN5O3S/c1-21(2)12-14(6-5-11-24)13-28(21)19-15(9-10-16(22)25-19)20(31-3)27-32(29,30)18-8-4-7-17(23)26-18/h4,7-10,14,20,27H,5-6,11-13,24H2,1-3H3/t14-,20?/m0/s1.
What are the key properties of N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide?
N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide has a molecular weight of 530.46 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-3-pyridinyl]-methoxymethyl]-6-fluoropyridine-2-sulfonamide is sourced from PubChem (CID 156638766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).